O. Nicolotti

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Ligand efficiency metrics in drug discovery: the pros and cons from a practical perspective

G. Mangiatordi, M. M. Cavalluzzi, O. Nicolotti, 2017, Expert opinion on drug discovery.

Applicability Domain for QSAR models: where theory meets reality

G. Mangiatordi, O. Nicolotti, Domenico Gadaleta, 2016 .

Activity cliffs in drug discovery: Dr Jekyll or Mr Hyde?

Maykel Cruz-Monteagudo, José L Medina-Franco, Orazio Nicolotti, 2014, Drug discovery today.

CERAPP: Collaborative Estrogen Receptor Activity Prediction Project

Ruili Huang, Igor V. Tetko, Eva Bay Wedebye, 2016, Environmental health perspectives.

Estimation of the binding free energy by Linear Interaction Energy models.

F. Leonetti, O. Nicolotti, M. Catto, 2012, Mini reviews in medicinal chemistry.

REACH and in silico methods: an attractive opportunity for medicinal chemists.

Emilio Benfenati, Angelo Carotti, Ettore Novellino, 2014, Drug discovery today.

Multitarget Drug Design for Neurodegenerative Diseases

D. Alberga, G. Mangiatordi, O. Nicolotti, 2018 .

Identification of structural alerts for liver and kidney toxicity using repeated dose toxicity data

Emilio Benfenati, Anna Lombardo, Orazio Nicolotti, 2015, Chemistry Central Journal.

Early Prediction of Ecotoxicological Side Effects of Pharmaceutical Impurities Based on Open-Source Non-testing Approaches

G. Mangiatordi, O. Nicolotti, A. Tondo, 2020 .

Accelerating Drug Discovery by Early Protein Drug Target Prediction Based on a Multi-Fingerprint Similarity Search †

D. Alberga, G. Mangiatordi, O. Nicolotti, 2019, Molecules.

Biarylmethoxy isonipecotanilides as potent and selective inhibitors of blood coagulation factor Xa.

P. Carrupt, M. de Candia, S. Martel, 2011, European journal of pharmaceutical sciences : official journal of the European Federation for Pharmaceutical Sciences.

Analysis of solvent-exposed and buried co-crystallized ligands: a case study to support the design of novel protein-protein interaction inhibitors.

B. Villoutreix, M. Miteva, O. Nicolotti, 2019, Drug discovery today.

In silico design of novel 2H-chromen-2-one derivatives as potent and selective MAO-B inhibitors.

Angelo Carotti, Orazio Nicolotti, Domenico Gadaleta, 2015, European journal of medicinal chemistry.

Design, synthesis and biological evaluation of oxygenated chalcones as potent and selective MAO-B inhibitors.

J. P. Lee, D. G. Parambi, Hoon Kim, 2019, Bioorganic chemistry.

A rational approach to elucidate human monoamine oxidase molecular selectivity

G. Lattanzi, D. Alberga, G. Mangiatordi, 2017, European journal of pharmaceutical sciences : official journal of the European Federation for Pharmaceutical Sciences.

Structure-Based Design and Optimization of Multitarget-Directed 2H-Chromen-2-one Derivatives as Potent Inhibitors of Monoamine Oxidase B and Cholinesterases.

P. Carrupt, Alessandra Nurisso, N. Denora, 2015, Journal of medicinal chemistry.

Solid-phase synthesis and insights into structure-activity relationships of safinamide analogues as potent and selective inhibitors of type B monoamine oxidase.

C. Caccia, F. Leonetti, O. Nicolotti, 2007, Journal of medicinal chemistry.

Targeting monoamine oxidases with multipotent ligands: an emerging strategy in the search of new drugs against neurodegenerative diseases.

F. Leonetti, O. Nicolotti, M. Catto, 2011, Current medicinal chemistry.

Discovery, biological evaluation, and structure-activity and -selectivity relationships of 6'-substituted (E)-2-(benzofuran-3(2H)-ylidene)-N-methylacetamides, a novel class of potent and selective monoamine oxidase inhibitors.

O. Nicolotti, M. Catto, A. Carotti, 2013, Journal of medicinal chemistry.

ehp CERAPP : Collaborative Estrogen Receptor Activity Prediction Project

Ruili Huang, Igor V. Tetko, Eva Bay Wedebye, 2016 .

Activation of Rho Family GTPases by Small Molecules

Tudor I. Oprea, Terry D. Foutz, Susan M. Young, 2018, ACS chemical biology.

Rational Discovery of Antiviral Whey Protein-Derived Small Peptides Targeting the SARS-CoV-2 Main Protease

L. Monaci, O. Nicolotti, F. Ciriaco, 2022, Biomedicines.

Design, Synthesis and Biological Evaluation of Aromatase Inhibitors Based on Sulfonates and Sulfonamides of Resveratrol

S. Carradori, A. Cataldi, B. De Filippis, 2021, Pharmaceuticals.

Neuronal nicotinic receptor agonists: a multi-approach development of the pharmacophore

Ferran Sanz, Cosimo Altomare, Antonio Carrieri, 2001, J. Comput. Aided Mol. Des..

Diversity Oriented Virtual Compound Selection Strategy for High Throughput Cell-Based Screening of Potential Anticancer Agents

Ismael Zamora, Jordi Mestres, Simona Distinto, 2008 .

Computational methods for the design of potent aromatase inhibitors

Angelo D. Favia, F. Leonetti, O. Nicolotti, 2013, Expert opinion on drug discovery.

Ligands of neuronal nicotinic acetylcholine receptor (nAChR): inferences from the Hansch and 3-D quantitative structure-activity relationship (QSAR) Models.

F. Sanz, M. Pellegrini-Calace, O. Nicolotti, 2002, Current medicinal chemistry.

Studies on the antiplatelet and antithrombotic profile of anti-inflammatory coumarin derivatives

D. Hadjipavlou-Litina, G. Mangiatordi, O. Nicolotti, 2015, Journal of enzyme inhibition and medicinal chemistry.

8-Substituted-9-deazaxanthines as adenosine receptor ligands: design, synthesis and structure-affinity relationships at A2B.

M. Loza, E. Sotelo, M. Cadavid, 2004, European journal of medicinal chemistry.

Human ether-à-go-go-related potassium channel: exploring SAR to improve drug design.

G. Mangiatordi, M. M. Cavalluzzi, O. Nicolotti, 2019, Drug discovery today.

Automated identification of structurally heterogeneous and patentable antiproliferative hits as potential tubulin inhibitors

R. Iacobazzi, N. Denora, D. Alberga, 2018, Chemical biology & drug design.

Persulfate Reaction in a Hair‐Bleaching Formula: Unveiling the Unconventional Reactivity of 1,13‐Diamino‐4,7,10‐Trioxatridecane

D. Alberga, G. Mangiatordi, C. Goebel, 2018, ChemistryOpen.

Insights into the Complex Formed by Matrix Metalloproteinase-2 and Alloxan Inhibitors: Molecular Dynamics Simulations and Free Energy Calculations

G. Lattanzi, F. Leonetti, O. Nicolotti, 2011, PloS one.

Multivariate analysis of quaternary carbamazepine-saccharin mixtures by X-ray diffraction and infrared spectroscopy.

G. Di Profio, R. Caliandro, O. Nicolotti, 2013, Journal of pharmaceutical and biomedical analysis.

Inactivation of the glutamine/amino acid transporter ASCT2 by 1,2,3-dithiazoles: proteoliposomes as a tool to gain insights in the molecular mechanism of action and of antitumor activity.

P. Koutentis, O. Nicolotti, M. Catto, 2012, Toxicology and applied pharmacology.

Novel chemotypes targeting tubulin at the colchicine binding site and unbiasing P-glycoprotein.

R. Iacobazzi, N. Denora, D. Alberga, 2017, European journal of medicinal chemistry.

Design , synthesis and pharmacobiological evaluation of novel acrylic acid derivatives acting as lipoxygenase and cyclooxygenase-1 inhibitors with antioxidant and anti-in fl ammatory activities

D. Hadjipavlou-Litina, O. Nicolotti, E. Pontiki, 2011 .

A K-nn Algorithm for Predicting the Oral Sub- Chronic Toxicity in the Rat

Emilio Benfenati, Angelo Carotti, Anna Lombardo, 2022 .

Computational Toxicology

O. Nicolotti, 2018, Methods in Molecular Biology.

Design, synthesis and pharmacobiological evaluation of novel acrylic acid derivatives acting as lipoxygenase and cyclooxygenase-1 inhibitors with antioxidant and anti-inflammatory activities.

D. Hadjipavlou-Litina, O. Nicolotti, E. Pontiki, 2011, European journal of medicinal chemistry.

Design, synthesis and biological evaluation of imidazole and triazole-based carbamates as novel aromatase inhibitors.

A. Cataldi, B. De Filippis, A. Ammazzalorso, 2020, European journal of medicinal chemistry.

Discovery of a Potent and Selective Hetero‐Bivalent AChE Inhibitor via Bioisosteric Replacement

F. Leonetti, O. Nicolotti, M. Catto, 2011, Molecular informatics.

Bcr-Abl Allosteric Inhibitors: Where We Are and Where We Are Going to

F. Leonetti, O. Nicolotti, A. Stefanachi, 2020, Molecules.

Potent galloyl-based selective modulators targeting multidrug resistance associated protein 1 and P-glycoprotein.

F. Berardi, R. Perrone, N. Colabufo, 2012, Journal of medicinal chemistry.

Homobivalent Lamellarin-Like Schiff Bases: In Vitro Evaluation of Their Cancer Cell Cytotoxicity and Multitargeting Anti-Alzheimer’s Disease Potential

R. Borisov, M. de Candia, O. Nicolotti, 2021, Molecules.

Pharmacovigilance database search discloses ClC‐K channels as a novel target of the AT1 receptor blockers valsartan and olmesartan

A. Liantonio, G. Mangiatordi, O. Nicolotti, 2017, British journal of pharmacology.

Design, Synthesis, and Biological Evaluation of Coumarin Derivatives Tethered to an Edrophonium‐like Fragment as Highly Potent and Selective Dual Binding Site Acetylcholinesterase Inhibitors

F. Leonetti, O. Nicolotti, M. Catto, 2010, ChemMedChem.

Mannich base approach to 5‐methoxyisatin 3‐(4‐isopropylphenyl)hydrazone: A water‐soluble prodrug for a multitarget inhibition of cholinesterases, beta‐amyloid fibrillization and oligomer‐induced cytotoxicity

O. Nicolotti, M. Catto, L. Pisani, 2017, European journal of pharmaceutical sciences : official journal of the European Federation for Pharmaceutical Sciences.

Bcr-Abl Tyrosine Kinase Inhibitors in the Treatment of Pediatric CML

N. Denora, F. Leonetti, O. Nicolotti, 2020, International journal of molecular sciences.

Pharmacophore Modeling and 3D-QSAR Study of Indole and Isatin Derivatives as Antiamyloidogenic Agents Targeting Alzheimer’s Disease

R. Sabaté, A. Espargaró, M. de Candia, 2020, Molecules.

Assessing the Role of a Malonamide Linker in the Design of Potent Dual Inhibitors of Factor Xa and Cholinesterases

M. de Candia, O. Nicolotti, M. Catto, 2022, Molecules.

Design, Synthesis, and Biological Evaluation of Tetrahydro‐β‐carboline Derivatives as Selective Sub‐Nanomolar Gelatinase Inhibitors

M. Coletta, D. Alberga, G. Mangiatordi, 2018, ChemMedChem.

Design, synthesis and biological evaluation of coumarin alkylamines as potent and selective dual binding site inhibitors of acetylcholinesterase.

F. Leonetti, O. Nicolotti, M. Catto, 2013, Bioorganic & medicinal chemistry.

A twenty-year journey exploring coumarin-based derivatives as bioactive molecules

F. Leonetti, O. Nicolotti, M. Catto, 2022, Frontiers in Chemistry.

Toward a fragment-based approach to MMPs inhibitors: an expedite and efficient synthesis of N-hydroxylactams

F. Leonetti, O. Nicolotti, M. Catto, 2012 .

Multidisciplinary study of a new ClC-1 mutation causing myotonia congenita: a paradigm to understand and treat ion channelopathies

G. Siciliano, E. Conte, R. Mantegazza, 2016, FASEB journal : official publication of the Federation of American Societies for Experimental Biology.

D184E mutation in aquaporin-4 gene impairs water permeability and links to deafness

X. Estivill, P. Gasparini, R. Ficarella, 2011, Neuroscience.

' s personal copy Inactivation of the glutamine / amino acid transporter ASCT 2 by 1 , 2 , 3-dithiazoles : proteoliposomes as a tool to gain insights in the molecular mechanism of action and of antitumor activity ☆

P. Koutentis, O. Nicolotti, M. Catto, 2013 .

Grid aided computer system for accelerated anti-cancer drug design: cancergrid

Jordi Mestres, Simona Distinto, Johannes Kirchmair, 2009 .

Design, synthesis, biological evaluation, NMR and DFT studies of structurally simplified trimethoxy benzamides as selective P‐glycoprotein inhibitors: the role of molecular flatness

C. Adamo, N. Colabufo, Mauro Niso, 2016, Chemical biology & drug design.

Trimethoxybenzanilide-based P-glycoprotein modulators: an interesting case of lipophilicity tuning by intramolecular hydrogen bonding.

F. Berardi, R. Perrone, N. Colabufo, 2014, Journal of medicinal chemistry.

Fine molecular tuning at position 4 of 2H-chromen-2-one derivatives in the search of potent and selective monoamine oxidase B inhibitors.

O. Nicolotti, Domenico Gadaleta, M. Catto, 2013, European journal of medicinal chemistry.

Piano-stool d6-rhodium(III) complexes of chelating pyridine-based ligands and their papain bioconjugates for the catalysis of transfer hydrogenation of aryl ketones in aqueous medium

I. Ciofini, G. Mangiatordi, O. Nicolotti, 2015 .

Design and synthesis of fluorescent ligands for the detection of cannabinoid type 2 receptor (CB2R).

M. Loza, J. Brea, N. Colabufo, 2020, European journal of medicinal chemistry.

Structural insights into monoamine oxidase inhibitory potency and selectivity of 7-substituted coumarins from ligand- and target-based approaches.

Angelo Carotti, Francesco Leonetti, Orazio Nicolotti, 2006, Journal of medicinal chemistry.

Design, synthesis, and biological evaluation of imidazolyl derivatives of 4,7-disubstituted coumarins as aromatase inhibitors selective over 17-α-hydroxylase/C17-20 lyase.

Angelo Carotti, Francesco Leonetti, Orazio Nicolotti, 2011, Journal of medicinal chemistry.

Discovery of a novel class of potent coumarin monoamine oxidase B inhibitors: development and biopharmacological profiling of 7-[(3-chlorobenzyl)oxy]-4-[(methylamino)methyl]-2H-chromen-2-one methanesulfonate (NW-1772) as a highly potent, selective, reversible, and orally active monoamine oxidase B i

C. Caccia, F. Leonetti, O. Nicolotti, 2009, Journal of medicinal chemistry.

Searching for Multi-Targeting Neurotherapeutics against Alzheimer’s: Discovery of Potent AChE-MAO B Inhibitors through the Decoration of the 2H-Chromen-2-one Structural Motif

N. Denora, G. Mangiatordi, O. Nicolotti, 2016, Molecules.

Quinolizidinyl derivatives of bi- and tricyclic systems as potent inhibitors of acetyl- and butyrylcholinesterase with potential in Alzheimer's disease.

A. Sparatore, O. Nicolotti, F. Novelli, 2011, European journal of medicinal chemistry.

Current Progress in Quinazoline Derivatives as Acetylcholinesterase and Monoamine Oxidase Inhibitors

D. G. Parambi, A. Al‐Sehemi, Hoon Kim, 2021, ChemistrySelect.

Design, Synthesis, and Biological Evaluation of Pyridazinones Containing the (2-Fluorophenyl) Piperazine Moiety as Selective MAO-B Inhibitors

M. Abdelgawad, A. Musa, Hoon Kim, 2020, Molecules.

Aldoxime- and Hydroxy-Functionalized Chalcones as Highly Potent and Selective Monoamine Oxidase-B Inhibitors

Hoon Kim, O. Nicolotti, B. Mathew, 2021, Journal of Molecular Structure.

Novel Class of Chalcone Oxime Ethers as Potent Monoamine Oxidase-B and Acetylcholinesterase Inhibitors

R. Singh, Hoon Kim, O. Nicolotti, 2020, Molecules.

Supramolecular Anchoring of NCN‐Pincer Palladium Complexes into a β‐Barrel Protein Host: Molecular‐Docking and Reactivity Insights

I. Ciofini, G. Mangiatordi, O. Nicolotti, 2017 .

Ion Channels in Drug Discovery and Safety Pharmacology.

A. Liantonio, F. Leonetti, O. Nicolotti, 2018, Methods in molecular biology.

Synthesis of N′-(4-/3-/2-/Non-substituted benzylidene)-4-[(4-methylphenyl)sulfonyloxy] Benzohydrazides and Evaluation of Their Inhibitory Activities against Monoamine Oxidases and β-Secretase

M. Abdelgawad, Hoon Kim, O. Nicolotti, 2021, Applied Sciences.

New Insights Regarding Hemin Inhibition of the Purified Rat Brain 2-Oxoglutarate Carrier and Relationships with Mitochondrial Dysfunction

O. Nicolotti, S. Loizzo, C. Pierri, 2022, Journal of clinical medicine.

Integrated Experimental and Theoretical Approaches to Investigate the Molecular Mechanisms of the Enantioseparation of Chiral Anticonvulsant and Antifungal Compounds

O. Nicolotti, F. Ciriaco, S. Saraç, 2022, Journal of Molecular Structure.

Cytisine derivatives as high affinity nAChR ligands: synthesis and comparative molecular field analysis.

O. Nicolotti, A. Carotti, F. Sparatore, 2002, Farmaco.

The Interaction of Hemin, a Porphyrin Derivative, with the Purified Rat Brain 2-Oxoglutarate Carrier

O. Nicolotti, C. Pierri, A. De Palma, 2021, Biomolecules.

Morpholine-based chalcones as dual-acting monoamine oxidase-B and acetylcholinesterase inhibitors: synthesis and biochemical investigations

S. L. Manju, M. Abdelgawad, A. Musa, 2021, Journal of enzyme inhibition and medicinal chemistry.

Identification of a Point Mutation Impairing the Binding between Aquaporin-4 and Neuromyelitis Optica Autoantibodies*

G. Lattanzi, D. Alberga, G. Mangiatordi, 2014, The Journal of Biological Chemistry.

A new gating site in human aquaporin-4: Insights from molecular dynamics simulations.

Valentina Benfenati, Domenico Alberga, Orazio Nicolotti, 2014, Biochimica et biophysica acta.

Artificial intelligence-driven identification of morin analogues acting as CaV1.2 channel blockers: Synthesis and biological evaluation.

F. Fusi, G. Campiani, S. Saponara, 2022, Bioorganic chemistry.

Molecular Docking for Predictive Toxicology.

Daniela Trisciuzzi, Domenico Alberga, Francesco Leonetti, 2018, Methods in molecular biology.

Mapping ligand binding pockets in chloride ClC‐1 channels through an integrated in silico and experimental approach using anthracene‐9‐carboxylic acid and niflumic acid

G. Mangiatordi, F. Leonetti, O. Nicolotti, 2018, British journal of pharmacology.

ClC‐1 mutations in myotonia congenita patients: insights into molecular gating mechanisms and genotype–phenotype correlation

G. Lattanzi, G. Siciliano, R. Micheli, 2015, The Journal of physiology.

Development of a Rapid Mass Spectrometric Determination of AMP and Cyclic AMP for PDE3 Activity Study: Application and Computational Analysis for Evaluating the Effect of a Novel 2-oxo-1,2-dihydropyridine-3-carbonitrile Derivative as PDE-3 Inhibitor

B. De Filippis, A. Ammazzalorso, L. Giampietro, 2020, Molecules.

Homodimeric bis-quaternary heterocyclic ammonium salts as potent acetyl- and butyrylcholinesterase inhibitors: a systematic investigation of the influence of linker and cationic heads over affinity and selectivity.

J. Campos, A. Conejo-García, F. Leonetti, 2011, Journal of medicinal chemistry.

CATMoS: Collaborative Acute Toxicity Modeling Suite

Kimberley M. Zorn, Daniel P. Russo, Timothy E. H. Allen, 2021, Environmental health perspectives.

Design, synthesis and biological evaluation of 5-hydroxy, 5-substituted-pyrimidine-2,4,6-triones as potent inhibitors of gelatinases MMP-2 and MMP-9.

Angelo Carotti, Saverio Cellamare, Fulvio Loiodice, 2012, European journal of medicinal chemistry.

Exploring the role of elongation Factor-Like 1 (EFL1) in Shwachman-Diamond syndrome through molecular dynamics

M. Saviano, D. Alberga, G. Mangiatordi, 2019, Journal of biomolecular structure & dynamics.

Screening of Matrix Metalloproteinases Available from the Protein Data Bank: Insights into Biological Functions, Domain Organization, and Zinc Binding Groups

Angelo Carotti, Francesco Leonetti, Orazio Nicolotti, 2007, J. Chem. Inf. Model..

Trimethoxylated Halogenated Chalcones as Dual Inhibitors of MAO-B and BACE-1 for the Treatment of Neurodegenerative Disorders

M. Abdelgawad, Hoon Kim, O. Nicolotti, 2021, Pharmaceutics.

Evaluation and comparison of benchmark QSAR models to predict a relevant REACH endpoint: The bioconcentration factor (BCF).

Emilio Benfenati, Anna Lombardo, Alessandra Roncaglioni, 2015, Environmental research.

A generalizable definition of chemical similarity for read-across

Emilio Benfenati, Alberto Manganaro, Matteo Floris, 2014, Journal of Cheminformatics.

Harmonization of QSAR Best Practices and Molecular Docking Provides an Efficient Virtual Screening Tool for Discovering New G-Quadruplex Ligands

M. Natália D. S. Cordeiro, Maykel Cruz-Monteagudo, Eduardo Tejera, 2015, J. Chem. Inf. Model..

Halogenated Coumarin–Chalcones as Multifunctional Monoamine Oxidase-B and Butyrylcholinesterase Inhibitors

M. Abdelgawad, Hoon Kim, O. Nicolotti, 2021, ACS omega.

Strategies of Virtual Screening in Medicinal Chemistry

Daniela Trisciuzzi, Domenico Alberga, Francesco Leonetti, 2020, Data Analytics in Medicine.

Development of Halogenated-Chalcones Bearing with Dimethoxy Phenyl Head as Monoamine Oxidase-B Inhibitors

M. Abdelgawad, O. Nicolotti, R. Jat, 2022, Pharmaceuticals.

Nontest Methods for REACH Legislation

Andrea Gissi, Orazio Nicolotti, Giuseppe Felice Mangiatordi, 2017 .

Kidney CLC-K chloride channels inhibitors: structure-based studies and efficacy in hypertension and associated CLC-K polymorphisms

Orazio Nicolotti, Giuseppe Felice Mangiatordi, Michael Pusch, 2016, Journal of hypertension.

Mind the Gap! A Journey towards Computational Toxicology

Angelo Carotti, Saverio Cellamare, Daniela Trisciuzzi, 2016, Molecular informatics.

First-in-Class Isonipecotamide-Based Thrombin and Cholinesterase Dual Inhibitors with Potential for Alzheimer Disease

M. de Candia, O. Nicolotti, M. Catto, 2021, Molecules.

Evaluation of reactant-based and product-based approaches to the design of combinatorial libraries

Valerie J. Gillet, Orazio Nicolotti, V. Gillet, 2000 .

N-adamantyl-anthranil amide derivatives: New selective ligands for the cannabinoid receptor subtype 2 (CB2R).

M. Loza, E. Sotelo, J. Brea, 2023, European journal of medicinal chemistry.

Homo- and hetero-bivalent edrophonium-like ammonium salts as highly potent, dual binding site AChE inhibitors.

F. Leonetti, Anna Cappa, O. Nicolotti, 2008, Bioorganic & medicinal chemistry.

Praseodymium trivalent ion is an effective inhibitor of mitochondrial basic amino acids and carnitine/acylcarnitine carriers.

O. Nicolotti, L. Palmieri, A. Tonazzi, 2022, Biochimica et biophysica acta. Bioenergetics.

Effects of different self-assembled monolayers on thin-film morphology: a combined DFT/MD simulation protocol.

G. Lattanzi, D. Alberga, G. Mangiatordi, 2015, Langmuir : the ACS journal of surfaces and colloids.

CoMPARA: Collaborative Modeling Project for Androgen Receptor Activity

Ruili Huang, Scott Boyer, Xin Hu, 2020, Environmental health perspectives.

An Integrated Machine Learning Model To Spot Peptide Binding Pockets in 3D Protein Screening

Lydia Siragusa, G. Cruciani, O. Nicolotti, 2022, J. Chem. Inf. Model..

Human Aquaporin-4 and Molecular Modeling: Historical Perspective and View to the Future

Daniela Trisciuzzi, Domenico Alberga, Orazio Nicolotti, 2016, International journal of molecular sciences.

Anticancer potential of novel α,β-unsaturated γ-lactam derivatives targeting the PI3K/AKT signaling pathway.

B. Gabriele, O. Nicolotti, M. Catto, 2021, Biochemical Pharmacology.

Nitazoxanide inhibits paramyxovirus replication by targeting the Fusion protein folding: role of glycoprotein-specific thiol oxidoreductase ERp57

J. Pedersen, O. Nicolotti, M. Santoro, 2018, Scientific Reports.

Discovery of new 7-substituted-4-imidazolylmethyl coumarins and 4'-substituted-2-imidazolyl acetophenones open analogues as potent and selective inhibitors of steroid-11β-hydroxylase.

R. Hartmann, F. Leonetti, O. Nicolotti, 2015, European journal of medicinal chemistry.

Strategies of multi-objective optimization in drug discovery and development

Angelo Carotti, Ilenia Giangreco, Francesco Leonetti, 2011, Expert opinion on drug discovery.

Screening of benzamidine-based thrombin inhibitors via a linear interaction energy in continuum electrostatics model

Angelo Carotti, Ilenia Giangreco, Francesco Leonetti, 2010, J. Comput. Aided Mol. Des..

An Integrated Approach to Ligand- and Structure-Based Drug Design: Development and Application to a Series of Serine Protease Inhibitors

Angelo Carotti, Francesco Leonetti, Orazio Nicolotti, 2008, J. Chem. Inf. Model..

Ethyl Acetohydroxamate Incorporated Chalcones: Unveiling a Novel Class of Chalcones for Multitarget Monoamine Oxidase-B Inhibitors Against Alzheimer's Disease.

Reeta, J. P. Lee, R. Singh, 2019, CNS & neurological disorders drug targets.

Theoretical Investigation of Hole Transporter Materials for Energy Devices

I. Ciofini, C. Adamo, G. Lattanzi, 2015 .

Design, synthesis and biological evaluation of 3,5-diaryl isoxazole derivatives as potential anticancer agents.

O. Nicolotti, O. Karatas, Nicola Gambacorta, 2020, Bioorganic & medicinal chemistry letters.

QSPR/QSAR analyses by means of the CORAL software: Results, challenges, perspectives

Jerzy Leszczynski, Andrey A. Toropov, Alla P. Toropova, 2015 .

Exploring Basic Tail Modifications of Coumarin-Based Dual Acetylcholinesterase-Monoamine Oxidase B Inhibitors: Identification of Water-Soluble, Brain-Permeant Neuroprotective Multitarget Agents.

Lydia Siragusa, R. Iacobazzi, N. Denora, 2016, Journal of medicinal chemistry.

Solid phase synthesis of a molecular library of pyrimidines, pyrazoles, and isoxazoles with biological potential

Angelo Carotti, Francesco Leonetti, Orazio Nicolotti, 2010 .

Piperazine-substituted chalcones: a new class of MAO-B, AChE, and BACE-1 inhibitors for the treatment of neurological disorders

D. G. Parambi, G. Batiha, Hoon Kim, 2021, Environmental Science and Pollution Research.

A novel KCNA1 mutation in a patient with paroxysmal ataxia, myokymia, painful contractures and metabolic dysfunctions

A. Padovani, A. Ferlini, M. Neri, 2017, Molecular and Cellular Neuroscience.

De Novo Drug Design of Targeted Chemical Libraries Based on Artificial Intelligence and Pair-Based Multiobjective Optimization

Nicola Amoroso, Daniela Trisciuzzi, Orazio Nicolotti, 2020, J. Chem. Inf. Model..

17β-Hydroxysteroid Dehydrogenase Type 1 Inhibition: A Potential Treatment Option for Non-Small Cell Lung Cancer.

P. Jagodziński, R. Hartmann, G. Mangiatordi, 2021, ACS medicinal chemistry letters.

Multiobjective optimization in quantitative structure-activity relationships: deriving accurate and interpretable QSARs.

Valerie J Gillet, Orazio Nicolotti, Darren V S Green, 2002, Journal of medicinal chemistry.

Short-term anti-remodeling effects of gliflozins in diabetic patients with heart failure and reduced ejection fraction: an explainable artificial intelligence approach

N. Brunetti, N. Amoroso, A. De Luca, 2023, Frontiers in Pharmacology.

Development of a Novel Class of Pyridazinone Derivatives as Selective MAO-B Inhibitors

Ibrahim A. Naguib, M. Abdelgawad, M. Ghoneim, 2022, Molecules.

TIRESIA: An eXplainable Artificial Intelligence Platform for Predicting Developmental Toxicity

N. Amoroso, A. Monaco, R. Bellotti, 2022, J. Chem. Inf. Model..

Targeting protein-protein interactions with low molecular weight and short peptide modulators: insights on disease pathways and starting points for drug discovery

Lydia Siragusa, G. Cruciani, B. Villoutreix, 2023, Expert opinion on drug discovery.

PLATO: A Predictive Drug Discovery Web Platform for Efficient Target Fishing and Bioactivity Profiling of Small Molecules

O. Nicolotti, F. Ciriaco, Daniela Trisciuzzi, 2022, International journal of molecular sciences.

Getting Insights into Structural and Energetic Properties of Reciprocal Peptide-Protein Interactions

Lydia Siragusa, G. Cruciani, O. Nicolotti, 2022, J. Chem. Inf. Model..

From flamingo dance to (desirable) drug discovery: a nature-inspired approach.

Stephan C Schürer, Maykel Cruz-Monteagudo, Fernanda Borges, 2017, Drug discovery today.

Comparative molecular dynamics study of neuromyelitis optica-immunoglobulin G binding to aquaporin-4 extracellular domains.

A. Verkman, J. Bennett, G. Lattanzi, 2017, Biochimica et biophysica acta. Biomembranes.

A Chemocentric Approach to the Identification of Cancer Targets

Beáta Flachner, Jordi Mestres, Ferran Sanz, 2012, PloS one.

An alternative QSAR-based approach for predicting the bioconcentration factor for regulatory purposes.

Emilio Benfenati, Angelo Carotti, Matteo Floris, 2014, ALTEX.

Predictive Structure-Based Toxicology Approaches To Assess the Androgenic Potential of Chemicals

Kamel Mansouri, Daniela Trisciuzzi, Orazio Nicolotti, 2017, J. Chem. Inf. Model..

Design of enamides as new selective monoamine oxidase‐B inhibitors

Hoon Kim, O. Nicolotti, B. Mathew, 2020, The Journal of pharmacy and pharmacology.

Challenging AQP4 druggability for NMO-IgG antibody binding using molecular dynamics and molecular interaction fields.

Domenico Alberga, Orazio Nicolotti, Giuseppe Felice Mangiatordi, 2015, Biochimica et biophysica acta.

1,3-Dialkyl-8-(hetero)aryl-9-OH-9-deazaxanthines as potent A2B adenosine receptor antagonists: design, synthesis, structure-affinity and structure-selectivity relationships.

M. Loza, J. Brea, F. Leonetti, 2008, Bioorganic & medicinal chemistry.

Integration of QSAR models for bioconcentration suitable for REACH.

Emilio Benfenati, Anna Lombardo, Angelo Carotti, 2013, The Science of the total environment.

Selected 1,3‐Benzodioxine‐Containing Chalcones as Multipotent Oxidase and Acetylcholinesterase Inhibitors

G. Batiha, N. Marraiki, Hoon Kim, 2020, ChemMedChem.

A New Potent and Selective Monoamine Oxidase‐B Inhibitor with Extended Conjugation in a Chalcone Framework: 1‐[4‐(Morpholin‐4‐yl)phenyl]‐5‐phenylpenta‐2,4‐dien‐1‐one

Hoon Kim, O. Nicolotti, D. G. Thomas Parambi, 2020 .

Ethoxylated Head of Chalcones as a New Class of Multi‐Targeted MAO Inhibitors

J. P. Lee, G. Mangiatordi, Hoon Kim, 2019, ChemistrySelect.

A Comprehensive review of Monoamine Oxidase-A Inhibitors in Their Syntheses and Potencies.

Hoon Kim, O. Nicolotti, R. Jat, 2020, Combinatorial chemistry & high throughput screening.

Structure-based identification and design of ACE-inhibitory peptides from whey proteins.

A. Logrieco, G. Mangiatordi, L. Monaci, 2019, Journal of agricultural and food chemistry.

BCR-ABL inhibitors in chronic myeloid leukemia: process chemistry and biochemical profile.

F. Leonetti, O. Nicolotti, M. Catto, 2011, Current medicinal chemistry.

Exploring the 1,3-benzoxazine chemotype for cannabinoid receptor 2 as a promising anti-cancer therapeutic.

M. Maccarrone, L. Marinelli, F. S. Di Leva, 2023, European journal of medicinal chemistry.

Exploration of a new class of monoamine oxidase B inhibitors by assembling benzyloxy pharmacophore on halogenated chalcones

Ashutosh Kumar Singh, S. Sushanth Kumar, M. Ghoneim, 2023, Chemical biology & drug design.

(Hetero-)(arylidene)arylhydrazides as Multitarget-Directed Monoamine Oxidase Inhibitors.

Hoon Kim, O. Nicolotti, B. Mathew, 2020, ACS combinatorial science.

Quantitative Polypharmacology Profiling Based on a Multifingerprint Similarity Predictive Approach

Domenico Alberga, Orazio Nicolotti, Fulvio Ciriaco, 2021, J. Chem. Inf. Model..

A New Approach for Drug Target and Bioactivity Prediction: The Multifingerprint Similarity Search Algorithm (MuSSeL)

Daniela Trisciuzzi, Domenico Alberga, Francesco Leonetti, 2018, J. Chem. Inf. Model..

Erratum: CATMoS: Collaborative Acute Toxicity Modeling Suite

Stephen P. Boyd, Kimberley M. Zorn, Daniel P. Russo, 2021, Environmental health perspectives.

A Round Trip from Medicinal Chemistry to Predictive Toxicology.

Angelo Carotti, Ettore Novellino, Orazio Nicolotti, 2016, Methods in molecular biology.

Away from Flatness: Unprecedented Nitrogen-Bridged Cyclopenta[a]indene Derivatives as Novel Anti-Alzheimer Multitarget Agents.

N. Denora, O. Nicolotti, M. Catto, 2021, ACS chemical neuroscience.

Docking-based classification models for exploratory toxicology studies on high-quality estrogenic experimental data.

Emilio Benfenati, Angelo Carotti, Saverio Cellamare, 2015, Future medicinal chemistry.

Chiral Separation, X-ray Structure, and Biological Evaluation of a Potent and Reversible Dual Binding Site AChE Inhibitor.

I. Silman, E. de la Mora, J. Colletier, 2020, ACS medicinal chemistry letters.

Selected Class of Enamides Bearing Nitro Functionality as Dual-Acting with Highly Selective Monoamine Oxidase-B and BACE1 Inhibitors

M. Abdelgawad, Hoon Kim, O. Nicolotti, 2021, Molecules.

Growth hormone secretagogues modulate inflammation and fibrosis in mdx mouse model of Duchenne muscular dystrophy

G. Cruciani, A. Torsello, E. Conte, 2023, Frontiers in Immunology.

Design, synthesis and pharmacobiological evaluation of novel acrylic acid derivatives acting as lipoxygenase and cyclooxygenase-1 inhibitors with antioxidant and anti-inflammatory activities.

D. Hadjipavlou-Litina, O. Nicolotti, E. Pontiki, 2011, European journal of medicinal chemistry.

Strategies of multi-objective optimization in drug discovery and development

F. Leonetti, O. Nicolotti, A. Carotti, 2011, Expert opinion on drug discovery.

Improving Quantitative Structure-Activity Relationships through Multiobjective Optimization

Angelo Carotti, Ilenia Giangreco, Orazio Nicolotti, 2009, J. Chem. Inf. Model..

1,3-dialkyl-8-N-substituted benzyloxycarbonylamino-9-deazaxanthines as potent adenosine receptor ligands: Design, synthesis, structure-affinity and structure-selectivity relationships.

X. García‐Mera, J. Brea, O. Nicolotti, 2009, Bioorganic & medicinal chemistry.

A k-NN algorithm for predicting the oral sub-chronic toxicity in the rat.

E. Benfenati, O. Nicolotti, A. Lombardo, 2014, ALTEX.

A structure-based approach to explore novel COX-2 inhibitors using pharmacophore modelling, 3D-QSAR analysis, virtual screening and dynamics simulation study

S. Sushanth Kumar, M. Ghoneim, T. P. Aneesh, 2023, Journal of Molecular Structure.

Effects of different self-assembled monolayers on thin-film morphology: a combined DFT/MD simulation protocol.

G. Lattanzi, G. Mangiatordi, O. Nicolotti, 2015, Langmuir : the ACS journal of surfaces and colloids.

Analysis of X-ray Structures of Matrix Metalloproteinases via Chaotic Map Clustering

Roberto Bellotti, Francesco De Carlo, Angelo Carotti, 2010, BMC Bioinformatics.

Predictive Structure-Based Toxicology Approaches To Assess the Androgenic Potential of Chemicals

R. Judson, E. Novellino, K. Mansouri, 2017, J. Chem. Inf. Model..

Prediction of Acute Oral Systemic Toxicity Using a Multifingerprint Similarity Approach

Kamel Mansouri, Daniela Trisciuzzi, Domenico Alberga, 2018, Toxicological sciences : an official journal of the Society of Toxicology.

Investigation on Novel E/Z 2-Benzylideneindan-1-One-Based Photoswitches with AChE and MAO-B Dual Inhibitory Activity

M. de Candia, A. Cappelli, F. Corelli, 2023, Molecules.

TISBE: A Public Web Platform for the Consensus-Based Explainable Prediction of Developmental Toxicity.

A. Liantonio, F. Bonifazi, O. Nicolotti, 2024, Chemical research in toxicology.

Small Molecules for the Treatment of Long-COVID-Related Vascular Damage and Abnormal Blood Clotting: A Patent-Based Appraisal

O. Nicolotti, C. Altomare, Nicola Gambacorta, 2024, Viruses.

Novel 6-alkyl-bridged 4-arylalkylpiperazin-1-yl derivatives of azepino[4,3-b]indol-1(2H)-one as potent BChE-selective inhibitors showing protective effects against neurodegenerative insults.

M. de Candia, O. Nicolotti, M. Catto, 2024, European journal of medicinal chemistry.

MzDOCK: A free ready-to-use GUI-based pipeline for molecular docking simulations

O. Nicolotti, B. Mathew, Daniela Trisciuzzi, 2024, J. Comput. Chem..

New strategies in the chemotherapy of leukemia: eradicating cancer stem cells in chronic myeloid leukemia.

F. Leonetti, O. Nicolotti, M. Catto, 2012, Current cancer drug targets.

Where developmental toxicity meets explainable artificial intelligence: state-of-the-art and perspectives.

O. Nicolotti, F. Ciriaco, Daniela Trisciuzzi, 2023, Expert opinion on drug metabolism & toxicology.

Inhibition of Cholinesterases by Benzothiazolone Derivatives

Hoon Kim, O. Nicolotti, B. Mathew, 2022, Processes.