A. García‐Sosa

发表

Best Practices for QSAR Model Reporting: Physical and Chemical Properties, Ecotoxicity, Environmental Fate, Human Health, and Toxicokinetics Endpoints

Uko Maran, Sulev Sild, Alfonso T. García-Sosa, 2018, Environmental health perspectives.

Design of Anti-infectious Agents from Lawsone in a Three-Component Reaction with Aldehydes and Isocyanides

M. Nguyen, L. Vendier, S. Cojean, 2022, ACS omega.

Serotype-selective, small-molecule inhibitors of the zinc endopeptidase of botulinum neurotoxin serotype A.

Y. Pang, C. Millard, Peter C. Sill, 2006, Bioorganic & medicinal chemistry.

Selenazolyl-hydrazones as Novel Selective MAO Inhibitors With Antiproliferative and Antioxidant Activities: Experimental and In-silico Studies

H. Stark, A. Višnjevac, J. Padrón, 2018, Front. Chem..

Activity to Breast Cancer Cell Lines of Different Malignancy and Predicted Interaction with Protein Kinase C Isoforms of Royleanones

L. Saraíva, Daniel J. V. A. dos Santos, C. Afonso, 2020, International journal of molecular sciences.

The Novel Serine/Threonine Protein Kinase LmjF.22.0810 from Leishmania major May Be Involved in the Resistance to Drugs such as Paromomycin

P. Nguewa, A. García-Sosa, E. Larrea, 2019, Biomolecules.

Editorial: Multi-Target-Directed Ligands (MTDL) as Challenging Research Tools in Drug Discovery: From Design to Pharmacological Evaluation

M. Bolognesi, S. Rapposelli, S. Alcaro, 2019, Front. Chem..

Drug efficiency indices for improvement of molecular docking scoring functions

Uko Maran, Alfonso T. García-Sosa, Csaba Hetényi, 2010, J. Comput. Chem..

Repurposing old drugs to fight multidrug resistant cancers.

T. Efferth, J. Grahovac, G. Spengler, 2020, Drug resistance updates : reviews and commentaries in antimicrobial and anticancer chemotherapy.

Machine learning, artificial intelligence, and data science breaking into drug design and neglected diseases

P. Nguewa, José Peña-Guerrero, A. García‐Sosa, 2021, WIREs Computational Molecular Science.

Arginase Flavonoid Anti-Leishmanial in Silico Inhibitors Flagged against Anti-Targets

S. Glišić, V. Perovic, A. García-Sosa, 2016, Molecules.

Improving the Use of Ranking in Virtual Screening against HIV-1 Integrase with Triangular Numbers and Including Ligand Profiling with Antitargets

Uko Maran, Alfonso T. García-Sosa, U. Maran, 2014, J. Chem. Inf. Model..

Breakthroughs in Medicinal Chemistry: New Targets and Mechanisms, New Drugs, New Hopes–7

G. Rastelli, P. Fossa, A. Mangoni, 2020, Molecules.

Natural Variation in Arabidopsis Cvi-0 Accession Reveals an Important Role of MPK12 in Guard Cell CO2 Signaling

J. Schroeder, M. Roelfsema, J. Kangasjärvi, 2016, PLoS biology.

Molecular property filters describing pharmacokinetics and drug binding.

U. Maran, C. Hetényi, A. García-Sosa, 2012, Current medicinal chemistry.

A Comprehensive Evaluation of Sdox, a Promising H2S-Releasing Doxorubicin for the Treatment of Chemoresistant Tumors

F. Fusi, C. Riganti, Denitsa Aluani, 2022, Frontiers in Pharmacology.

DrugLogit: Logistic Discrimination between Drugs and Nondrugs Including Disease-Specificity by Assigning Probabilities Based on Molecular Properties

Uko Maran, Alfonso T. García-Sosa, Csaba Hetényi, 2012, J. Chem. Inf. Model..

Discovery and Validation of Lmj_04_BRCT Domain, a Novel Therapeutic Target: Identification of Candidate Drugs for Leishmaniasis

P. Nguewa, Rima El-Dirany, C. Fernández-Rubio, 2021, International journal of molecular sciences.

Breakthroughs in Medicinal Chemistry: New Targets and Mechanisms, New Drugs, New Hopes–6

F. J. Luque, R. Capasso, C. Hulme, 2019, Molecules.

Data Mining and Machine Learning Models for Predicting Drug Likeness and Their Disease or Organ Category

Abraham Yosipof, Alfonso T. García-Sosa, Rita C. Guedes, 2018, Front. Chem..

Structural insights and binding analysis for determining the molecular bases for programmed cell death protein ligand-1 inhibition.

R. Guedes, A. García-Sosa, J. Salvador, 2019, MedChemComm.

IMproving Preclinical Assessment of Cardioprotective Therapies (IMPACT) criteria: guidelines of the EU-CARDIOPROTECTION COST Action

H. Bøtker, Z. Giricz, P. Ferdinandy, 2021, Basic Research in Cardiology.

Synthesis, In Silico, and In Vitro Evaluation of Anti-Leishmanial Activity of Oxadiazoles and Indolizine Containing Compounds Flagged against Anti-Targets

K. Nikolić, S. Glišić, Milan Senćanski, 2019, Molecules.

Molecular Dynamics Simulations of the Interactions between Glial Cell Line-Derived Neurotrophic Factor Family Receptor GFRα1 and Small-Molecule Ligands

M. Karelson, M. Saarma, J. Tammiku-Taul, 2018, ACS omega.

Chemical structure and correlation analysis of HIV-1 NNRT and NRT inhibitors and database-curated, published inhibition constants with chemical structure in diverse datasets.

Uko Maran, Birgit Viira, U. Maran, 2017, Journal of molecular graphics & modelling.

CoMPARA: Collaborative Modeling Project for Androgen Receptor Activity

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

Optimization of in vivo DNA delivery with NickFect peptide vectors.

M. Pooga, Ü. Langel, Piret Arukuusk, 2016, Journal of controlled release : official journal of the Controlled Release Society.

MPK12 in stomatal CO2 signaling: function beyond its kinase activity

J. Schroeder, I. Ilves, Yohei Takahashi, 2023, bioRxiv.

WaterScore: a novel method for distinguishing between bound and displaceable water molecules in the crystal structure of the binding site of protein-ligand complexes

Ricardo L. Mancera, Philip M. Dean, Alfonso T. García-Sosa, 2003, Journal of molecular modeling.

Design of Multi-Binding-Site Inhibitors, Ligand Efficiency, and Consensus Screening of Avian Influenza H5N1 Wild-Type Neuraminidase and of the Oseltamivir-Resistant H274Y Variant

Uko Maran, Sulev Sild, Alfonso T. García-Sosa, 2008, J. Chem. Inf. Model..

Disease‐Specific Differentiation Between Drugs and Non‐Drugs Using Principal Component Analysis of Their Molecular Descriptor Space

Uko Maran, Alfonso T García-Sosa, Csaba Hetényi, 2012, Molecular informatics.

Structure-based calculation of drug efficiency indices

Alfonso T. García-Sosa, Csaba Hetényi, Uko Maran, 2007, Bioinform..

Hydration Properties of Ligands and Drugs in Protein Binding Sites: Tightly-Bound, Bridging Water Molecules and Their Effects and Consequences on Molecular Design Strategies

Alfonso T. García-Sosa, A. García‐Sosa, 2013, J. Chem. Inf. Model..

Realizing the therapeutic potential of novel cardioprotective therapies:The EU-CARDIOPROTECTION COST Action - CA16225

H. Bøtker, P. Pagliaro, A. García-Sosa, 2018 .

Combined Approach Using Ligand Efficiency, Cross-Docking, and Antitarget Hits for Wild-Type and Drug-Resistant Y181C HIV-1 Reverse Transcriptase

Uko Maran, Sulev Sild, Kalev Takkis, 2011, J. Chem. Inf. Model..

Exploring EZH2-Proteasome Dual-Targeting Drug Discovery through a Computational Strategy to Fight Multiple Myeloma

R. Guedes, A. García‐Sosa, Natália Aniceto, 2021, Molecules.

The effect of tightly bound water molecules on the structural interpretation of ligand-derived pharmacophore models

Ricardo L. Mancera, David G. Lloyd, Nikolay P. Todorov, 2004, J. Comput. Aided Mol. Des..

N-Substituted 3-Aminooxindoles and N-Propargyl Derivatives: Potential Biological Activities against Alzheimer’s Disease

H. Stark, J. Fernández-Bolaños, J. Padrón, 2023, Results in Chemistry.

Cobalt Complex with Thiazole-Based Ligand as New Pseudomonas aeruginosa Quorum Quencher, Biofilm Inhibitor and Virulence Attenuator

A. García-Sosa, M. Simões, A. Borges, 2018, Molecules.

Recovering Actives in Multi-Antitarget and Target Design of Analogs of the Myosin II Inhibitor Blebbistatin

C. Stevens, R. Guedes, A. García-Sosa, 2018, Front. Chem..

Design, discovery, modelling, synthesis, and biological evaluation of novel and small, low toxicity s-triazine derivatives as HIV-1 non-nucleoside reverse transcriptase inhibitors.

U. Maran, A. Selyutina, A. García-Sosa, 2016, Bioorganic & medicinal chemistry.

Free Energy Calculations of Mutations Involving a Tightly Bound Water Molecule and Ligand Substitutions in a Ligand‐Protein Complex

Alfonso T García-Sosa, Ricardo L Mancera, R. L. Mancera, 2010, Molecular informatics.

Peptide-Ligand Binding Modeling of siRNA with Cell-Penetrating Peptides

Ü. Langel, I. Tulp, A. García-Sosa, 2014, BioMed research international.

Androgen Receptor Binding Category Prediction with Deep Neural Networks and Structure-, Ligand-, and Statistically Based Features

A. García‐Sosa, 2021, Molecules.

Androgen Receptor Binding Prediction with Random Forest, Deep Neural Networks, and Graph Convolutional Neural Networks

Alfonso T. García-Sosa, A. García‐Sosa, 2021 .

Combined Naïve Bayesian, Chemical Fingerprints and Molecular Docking Classifiers to Model and Predict Androgen Receptor Binding Data for Environmentally- and Health-Sensitive Substances

U. Maran, A. García‐Sosa, 2021, International journal of molecular sciences.

Including Tightly-Bound Water Molecules in de Novo Drug Design. Exemplification through the in Silico Generation of Poly(ADP-ribose)polymerase Ligands

Ricardo L. Mancera, Alfonso T. García-Sosa, Stuart Firth-Clark, 2005, J. Chem. Inf. Model..

BRCT Domains: Structure, Functions, and Implications in Disease—New Therapeutic Targets for Innovative Drug Discovery against Infections

P. Nguewa, C. Fernández-Rubio, José Peña-Guerrero, 2023, Pharmaceutics.

Best Practices for QSAR Model Reporting: Physical and Chemical Properties, Ecotoxicity, Environmental Fate, Human Health, and Toxicokinetics Endpoints

S. Sild, U. Maran, Iiris Kahn, 2018, Environmental health perspectives.

Binding affinities of the farnesoid X receptor in the D3R Grand Challenge 2 estimated by free-energy perturbation and docking

Alfonso T. García-Sosa, Ulf Ryde, Martin A. Olsson, 2017, Journal of Computer-Aided Molecular Design.

Impacts of biomedical hashtag-based Twitter campaign: #DHPSP utilization for promotion of open innovation in digital health, patient safety, and personalized medicine

Sanusi, Rajeev K. Singla, Hari Prasad Devkota, 2021 .

Docking and Virtual Screening Using Distributed Grid Technology

Uko Maran, Sulev Sild, Alfonso T. García-Sosa, 2009 .

Benford's Law and distributions for better drug design.

A. García‐Sosa, 2023, Expert Opinion on Drug Discovery.

Benford's law in medicinal chemistry: Implications for drug design.

Alfonso T García-Sosa, A. García‐Sosa, 2019, Future medicinal chemistry.

WaterScore: a novel method for distinguishing between bound and displaceable water molecules in the crystal structure of the binding site of protein-ligand complexes

P. Dean, R. Mancera, A. García‐Sosa, 2003, Journal of molecular modeling.