J. Kirchmair

发表

The challenges involved in modeling toxicity data in silico: a review.

Andreas Bender, Supa Hannongbua, M Paul Gleeson, 2012, Current pharmaceutical design.

Development and Experimental Validation of Regularized Machine Learning Models Detecting New, Structurally Distinct Activators of PXR

J. Kirchmair, Steffen Hirte, O. Burk, 2022, Cells.

Identification of chemically diverse, novel inhibitors of 17β-hydroxysteroid dehydrogenase type 3 and 5 by pharmacophore-based virtual screening

C. Laggner, T. Langer, A. Odermatt, 2011, The Journal of Steroid Biochemistry and Molecular Biology.

Data Resources for the Computer-Guided Discovery of Bioactive Natural Products

J. Kirchmair, Ya Chen, Christina de Bruyn Kops, 2017, J. Chem. Inf. Model..

Influenza neuraminidase: a druggable target for natural products.

J. Rollinger, K. Liedl, J. Kirchmair, 2012, Natural product reports.

How Do Metabolites Differ from Their Parent Molecules and How Are They Excreted?

Julio E. Peironcely, Daniel S. Murrell, R. Glen, 2013, J. Chem. Inf. Model..

Predicting drug metabolism: experiment and/or computation?

Dieter Lang, Gisbert Schneider, Robert C. Glen, 2015, Nature Reviews Drug Discovery.

Development of anti-viral agents using molecular modeling and virtual screening techniques.

Daniela Schuster, Gerhard Wolber, Johannes Kirchmair, 2011, Infectious disorders drug targets.

Support Vector Machine (SVM) Models for Predicting Inhibitors of the 3′ Processing Step of HIV‐1 Integrase

Aixia Yan, Johannes Kirchmair, Maolin Wang, 2013, Molecular informatics.

Applications of integrated data mining methods to exploring natural product space for acetylcholinesterase inhibitors.

J. Gasteiger, C. Laggner, Dimitar Hristozov, 2010, Combinatorial chemistry & high throughput screening.

Discovery of novel PPAR ligands by a virtual screening approach based on pharmacophore modeling, 3D shape, and electrostatic similarity screening.

Thierry Langer, Daniela Schuster, Gerhard Wolber, 2008, Journal of medicinal chemistry.

Antiviral potential and molecular insight into neuraminidase inhibiting diarylheptanoids from Alpinia katsumadai.

J. Rollinger, H. Stuppner, G. Wolber, 2010, Journal of medicinal chemistry.

Synthesis, semipreparative HPLC separation, biological evaluation, and 3D-QSAR of hydrazothiazole derivatives as human monoamine oxidase B inhibitors.

T. Langer, S. Carradori, J. Kirchmair, 2010, Bioorganic & medicinal chemistry.

Computational methods and tools to predict cytochrome P450 metabolism for drug discovery

Jonathan D. Tyzack, J. Kirchmair, 2019, Chemical biology & drug design.

GLORYx: Prediction of the Metabolites Resulting from Phase 1 and Phase 2 Biotransformations of Xenobiotics

J. Kirchmair, A. Mazzolari, Christina de Bruyn Kops, 2020, Chemical research in toxicology.

Cryo-EM structure of pleconaril-resistant rhinovirus-B5 complexed to the antiviral OBR-5-340 reveals unexpected binding site

T. Marlovits, N. Goessweiner-Mohr, J. Wald, 2019, Proceedings of the National Academy of Sciences.

Morphinans and isoquinolines: acetylcholinesterase inhibition, pharmacophore modeling, and interaction with opioid receptors.

T. Langer, D. Schuster, J. Rollinger, 2010, Bioorganic & medicinal chemistry.

Structure-based virtual screening for the discovery of natural inhibitors for human rhinovirus coat protein.

Theodora M. Steindl, T. Langer, D. Schuster, 2008, Journal of medicinal chemistry.

Mechanism of BIP-4 mediated inhibition of InsP3Kinase-A

J. Kirchmair, Ya Chen, S. Windhorst, 2021, Bioscience reports.

The inositol-trisphosphate 3-kinase ( InsP 3 Kinase ) family consists of the three isoenzymes

J. Kirchmair, Ya Chen, Windhorst, 2021 .

Natural products against acute respiratory infections: Strategies and lessons learned.

J. Rollinger, J. Kirchmair, M. Schmidtke, 2020, Journal of ethnopharmacology.

How Diverse Are the Protein-Bound Conformations of Small-Molecule Drugs and Cofactors?

J. Kirchmair, Méliné Simsir, Nils-Ole Friedrich, 2018, Front. Chem..

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

Ismael Zamora, Jordi Mestres, Simona Distinto, 2008 .

Studying and mitigating the effects of data drifts on ML model performance at the example of chemical toxicity data

F. Svensson, Andrea Volkamer, M. Mathea, 2022, Scientific reports.

Scope of 3D Shape-Based Approaches in Predicting the Macromolecular Targets of Structurally Complex Small Molecules Including Natural Products and Macrocyclic Ligands

J. Kirchmair, Ya Chen, Neann Mathai, 2020, J. Chem. Inf. Model..

Ring systems in natural products: structural diversity, physicochemical properties, and coverage by synthetic compounds.

J. Kirchmair, Ya Chen, Cara Rosenkranz, 2022, Natural product reports.

Maximizing the Performance of Similarity-Based Virtual Screening Methods by Generating Synergy from the Integration of 2D and 3D Approaches

J. Kirchmair, Ningning Fan, Steffen Hirte, 2022, International journal of molecular sciences.

Pyrazolopyrimidines: Potent Inhibitors Targeting the Capsid of Rhino- and Enteroviruses

V. Makarov, O. Riabova, J. Kirchmair, 2015, ChemMedChem.

Antipneumococcal activity of neuraminidase inhibiting artocarpin.

J. Rollinger, H. Saluz, K. Liedl, 2015, International journal of medical microbiology : IJMM.

Identification of the Natural Steroid Sapogenin Diosgenin as a Direct Dual-Specific RORα/γ Inverse Agonist

V. Dirsch, J. Kirchmair, Patrik F. Schwarz, 2022, Biomedicines.

In Silico and In Vitro Approach to Assess Direct Allosteric AMPK Activators from Nature

E. Heiss, J. Rollinger, J. Kirchmair, 2021, Planta Medica.

Studying and mitigating the effects of data drifts on ML model performance at the example of chemical toxicity data

F. Svensson, Andrea Volkamer, M. Mathea, 2021, Scientific Reports.

DNN-PP: A novel Deep Neural Network approach and its applicability in drug-related property prediction

J. Kirchmair, Magdalena Wiercioch, 2022, Expert Syst. Appl..

Barbituric acid derivative BAS 02104951 inhibits PKCε, PKCη, PKCε/RACK2 interaction, Elk-1 phosphorylation in HeLa and PKCε and η translocation in PC3 cells following TPA-induction.

T. Langer, J. Kirchmair, P. Gruber, 2011, Journal of biochemistry.

Computational Applications in Secondary Metabolite Discovery (CAiSMD): an online workshop

Tilmann Weber, José L. Medina-Franco, Justin J. J. van der Hooft, 2021, Journal of Cheminformatics.

Skin Doctor CP: Conformal Prediction of the Skin Sensitization Potential of Small Organic Molecules

U. Norinder, J. Kirchmair, Christina de Bruyn Kops, 2020, Chemical research in toxicology.

G392E neuroserpin causing the dementia FENIB is secreted from cells but is not synaptotoxic

R. Glen, M. Glatzel, J. Kirchmair, 2021, Scientific Reports.

Discovery of novel CB2 receptor ligands by a pharmacophore-based virtual screening workflow.

Thierry Langer, Daniela Schuster, Gerhard Wolber, 2009, Journal of medicinal chemistry.

COMP 266-The performance of 3-D shape-based virtual screening is not necessarily related to the quality of the query conformation

Simona Distinto, Klaus R. Liedl, Daniela Schuster, 2008 .

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

Jordi Mestres, Simona Distinto, Johannes Kirchmair, 2009 .

Hydrogen-Bonding Patterns of Minor Groove-Binder-DNA Complexes Reveal Criteria for Discovery of New Scaffolds

Klaus R. Liedl, Bernd Wellenzohn, Thierry Langer, 2009, J. Chem. Inf. Model..

Sequence-specific positions of water molecules at the interface between DNA and minor groove binders.

Thierry Langer, Johannes Kirchmair, Klaus R Liedl, 2008, Chemphyschem : a European journal of chemical physics and physical chemistry.

Discovery of N-quinazolinone-4-hydroxy-2-quinolone-3-carboxamides as DNA gyrase B-targeted antibacterial agents

Xuefu You, Xueyao Li, J. Kirchmair, 2022, Journal of enzyme inhibition and medicinal chemistry.

N-thiadiazole-4-hydroxy-2-quinolone-3-carboxamides bearing heteroaromatic rings as novel antibacterial agents: Design, synthesis, biological evaluation and target identification.

Xueyao Li, J. Kirchmair, Song Wu, 2019, European journal of medicinal chemistry.

Computational approaches for skin sensitization prediction

Johannes Kirchmair, Jochen Kühnl, Anke Wilm, 2018, Critical reviews in toxicology.

Novel neuraminidase inhibitors: identification, biological evaluation and investigations of the binding mode.

Judith M Rollinger, Johannes Kirchmair, Klaus R Liedl, 2011, Future medicinal chemistry.

The ability of influenza viruses to rapidly alternate in viral genetics is particularly problematic for prophylaxis and treatment with vaccines and drugs

J. Rollinger, K. Liedl, J. Kirchmair, 2011 .

Identification of HIV-1 reverse transcriptase dual inhibitors by a combined shape-, 2D-fingerprint- and pharmacophore-based virtual screening approach.

Stefano Alcaro, Francesca Esposito, Gerhard Wolber, 2012, European journal of medicinal chemistry.

NERDD: a web portal providing access to in silico tools for drug discovery

Daniel Svozil, Ya Chen, Johannes Kirchmair, 2019, Bioinform..

Validation strategies for target prediction methods

Ya Chen, Johannes Kirchmair, Neann Mathai, 2019, Briefings Bioinform..

New insights into the anti-influenza activity of licorice constituents

J. Rollinger, K. Liedl, J. Kirchmair, 2013 .

Computer-Guided Approach to Access the Anti-influenza Activity of Licorice Constituents

J. Rollinger, K. Liedl, J. Kirchmair, 2013, Journal of natural products.

Discovery and Characterization of Diazenylaryl Sulfonic Acids as Inhibitors of Viral and Bacterial Neuraminidases

Christina E. Mair, J. Rollinger, K. Liedl, 2017, Front. Microbiol..

Rationality over fashion and hype in drug design

J. Medina-Franco, J. Bajorath, K. Martínez-Mayorga, 2021, F1000Research.

Cheminformatics in Natural Product‐based Drug Discovery

Ya Chen, Johannes Kirchmair, J. Kirchmair, 2020, Molecular informatics.

Predicting the Skin Sensitization Potential of Small Molecules with Machine Learning Models Trained on Biologically Meaningful Descriptors

U. Norinder, J. Kirchmair, Steffen Hirte, 2021, Pharmaceuticals.

From in silico target prediction to multi-target drug design: current databases, methods and applications.

Andreas Bender, Meir Glick, Alexios Koutsoukas, 2011, Journal of proteomics.

The Protein Data Bank (PDB), its related services and software tools as key components for in silico guided drug discovery.

Thierry Langer, Daniela Schuster, Gerhard Wolber, 2008, Journal of medicinal chemistry.

Novel pharmacological chaperones that correct phenylketonuria in mice.

S. Gersting, J. Kirchmair, A. Perna, 2012, Human molecular genetics.

Tackling Antimicrobial Resistance with Small Molecules Targeting LsrK: Challenges and Opportunities

D. Rossi, S. Collina, J. Kirchmair, 2020, Journal of medicinal chemistry.

Thienoquinolines as Novel Disruptors of the PKCε/RACK2 Protein–Protein Interaction

T. Langer, M. Preobrazhenskaya, J. Kirchmair, 2014, Journal of medicinal chemistry.

INH14, a Small‐Molecule Urea Derivative, Inhibits the IKKα/β‐Dependent TLR Inflammatory Response

J. Kirchmair, S. Santos-Sierra, M. Drexel, 2019, Chembiochem : a European journal of chemical biology.

Evaluation of the performance of 3D virtual screening protocols: RMSD comparisons, enrichment assessments, and decoy selection—What can we learn from earlier mistakes?

Simona Distinto, Thierry Langer, Gerhard Wolber, 2008, J. Comput. Aided Mol. Des..

Software for Metabolism Prediction

Lu Tan, Johannes Kirchmair, J. Kirchmair, 2014 .

Drug Metabolism Prediction

Johannes Kirchmair, J. Kirchmair, 2014 .

Complementary assays helping to overcome challenges for identifying neuraminidase inhibitors

J. Rollinger, K. Liedl, J. Kirchmair, 2015 .

Azepine-Indole Alkaloids From Psychotria nemorosa Modulate 5-HT2A Receptors and Prevent in vivo Protein Toxicity in Transgenic Caenorhabditis elegans

Y. Heyden, P. Christen, J. Rollinger, 2022, Frontiers in Neuroscience.

AKT1 and PTEN show the highest affinities among phosphoinositide binding proteins for the second messengers PtdIns(3,4,5)P3 and PtdIns(3,4)P2.

M. Grättinger, M. Jücker, J. Kirchmair, 2021, Biochemical and biophysical research communications.

GLORY: Generator of the Structures of Likely Cytochrome P450 Metabolites Based on Predicted Sites of Metabolism

Daniel Svozil, Nina Jeliazkova, Johannes Kirchmair, 2019, Front. Chem..

Dual Acting Neuraminidase Inhibitors Open New Opportunities to Disrupt the Lethal Synergism between Streptococcus pneumoniae and Influenza Virus

J. Rollinger, H. Saluz, J. Kirchmair, 2016, Front. Microbiol..

FAst MEtabolizer (FAME): A Rapid and Accurate Predictor of Sites of Metabolism in Multiple Species by Endogenous Enzymes

Robert C. Glen, Avid M. Afzal, Mark J. Williamson, 2013, J. Chem. Inf. Model..

ALADDIN: Docking Approach Augmented by Machine Learning for Protein Structure Selection Yields Superior Virtual Screening Performance

Johannes Kirchmair, Ningning Fan, Christoph Alexander Bauer, 2019, Molecular informatics.

Characterization of the Chemical Space of Known and Readily Obtainable Natural Products

Nils-Ole Friedrich, Johannes Kirchmair, Ya Chen, 2018, J. Chem. Inf. Model..

Analysis of the FLVR motif of SHIP1 and its importance for the protein stability of SH2 containing signaling proteins.

M. Jücker, M. Nalaskowski, P. Ehm, 2019, Cellular signalling.

Phenylethylene glycol-derived LpxC inhibitors with diverse Zn2+-binding groups

J. Kirchmair, F. Galla, Ralph Holl, 2019, Tetrahedron.

Toxicity prediction using target, interactome, and pathway profiles as descriptors.

G. Ecker, J. Kirchmair, Neann Mathai, 2023, Toxicology letters.

Discovery of prenylated flavonoids with dual activity against influenza virus and Streptococcus pneumoniae

J. Rollinger, V. Makarov, J. Kirchmair, 2016, Scientific Reports.

Editorial for the Special Section "Artificial Intelligence in Drug Discovery".

Johannes Kirchmair, J. Kirchmair, 2019, Drug discovery today. Technologies.

Aryl Bis‐Sulfonamide Inhibitors of IspF from Arabidopsis thaliana and Plasmodium falciparum

G. Schneider, F. Diederich, A. Bacher, 2015, ChemMedChem.

Antibacterial activity of xylose-derived LpxC inhibitors - Synthesis, biological evaluation and molecular docking studies.

J. Kirchmair, P. Heisig, M. Brönstrup, 2020, Bioorganic chemistry.

Computational Prediction of Metabolism: Sites, Products, SAR, P450 Enzyme Dynamics, and Mechanisms

Andreas Bender, Robert C. Glen, Mark J. Williamson, 2012, J. Chem. Inf. Model..

CAESAR: A New Conformer Generation Algorithm Based on Recursive Buildup and Local Rotational Symmetry Consideration

Jiabo Li, Johannes Kirchmair, Tedman Ehlers, 2007, J. Chem. Inf. Model..

Johannes Kirchmair, Neann Mathai, J. Kirchmair, 2020, International journal of molecular sciences.

Resources for Chemical, Biological, and Structural Data on Natural Products.

Ya Chen, Johannes Kirchmair, Christina de Bruyn Kops, 2019, Progress in the chemistry of organic natural products.

ChemBioSim: Enhancing Conformal Prediction of In Vivo Toxicity by Use of Predicted Bioactivities

Ulf Norinder, Johannes Kirchmair, Andrea Volkamer, 2021, J. Chem. Inf. Model..

Pharmacophore modeling and parallel screening for PPAR ligands

Thierry Langer, Daniela Schuster, Johannes Kirchmair, 2007, J. Comput. Aided Mol. Des..

Cytochrome P450 site of metabolism prediction from 2D topological fingerprints using GPU accelerated probabilistic classifiers

Robert C. Glen, Hamse Y. Mussa, Mark J. Williamson, 2014, Journal of Cheminformatics.

Comparative Analysis of Protein-Bound Ligand Conformations with Respect to Catalyst's Conformational Space Subsampling Algorithms

Thierry Langer, Gerhard Wolber, Johannes Kirchmair, 2005, J. Chem. Inf. Model..

Identification of Natural Products Inhibiting SARS-CoV-2 by Targeting Viral Proteases: A Combined in Silico and in Vitro Approach

J. Rollinger, L. Scapozza, J. Cinatl, 2023, Journal of natural products.

Hit Dexter 2.0: Machine-Learning Models for the Prediction of Frequent Hitters

Johannes Kirchmair, Conrad Stork, Ya Chen, 2019, J. Chem. Inf. Model..

Consideration of Water and Solvation Effects in Virtual Screening

Klaus R. Liedl, Johannes Kirchmair, Gudrun M. Spitzer, 2011 .

Skin Doctor: Machine Learning Models for Skin Sensitization Prediction that Provide Estimates and Indicators of Prediction Reliability

Andreas Schepky, Johannes Kirchmair, Jochen Kühnl, 2019, International journal of molecular sciences.

Discovery of nonsteroidal 17beta-hydroxysteroid dehydrogenase 1 inhibitors by pharmacophore-based screening of virtual compound libraries.

Thierry Langer, Daniela Schuster, Gerhard Wolber, 2008, Journal of medicinal chemistry.

Enhancing drug discovery through in silico screening: strategies to increase true positives retrieval rates.

G Wolber, J Kirchmair, S Distinto, 2008, Current medicinal chemistry.

Consideration of predicted small-molecule metabolites in computational toxicology

F. Svensson, Andrea Volkamer, M. Mathea, 2022, Digital Discovery.

Interface dynamics explain assembly dependency of influenza neuraminidase catalytic activity

Julian E. Fuchs, Hannes G. Wallnoefer, J. Rollinger, 2013, Journal of biomolecular structure & dynamics.

Synthesis and biological assessment of novel 2-thiazolylhydrazones and computational analysis of their recognition by monoamine oxidase B.

Stefano Alcaro, Gerhard Wolber, Johannes Kirchmair, 2012, European journal of medicinal chemistry.

Modulators of protein-protein interactions: novel approaches in targeting protein kinases and other pharmaceutically relevant biomolecules.

Peter Gruber, Johannes Kirchmair, Johann Hofmann, 2011, Current topics in medicinal chemistry.

FAME 2: Simple and Effective Machine Learning Model of Cytochrome P450 Regioselectivity

Daniel Svozil, Johannes Kirchmair, Conrad Stork, 2017, J. Chem. Inf. Model..

Comparative Performance Assessment of the Conformational Model Generators Omega and Catalyst: A Large-Scale Survey on the Retrieval of Protein-Bound Ligand Conformations

Thierry Langer, Gerhard Wolber, Johannes Kirchmair, 2006, J. Chem. Inf. Model..

Molecular Informatics in Natural Products Research

Johannes Kirchmair, J. Kirchmair, 2020, Molecular informatics.

Comparative Analysis of Protein‐Bound Ligand Conformations with Respect to Catalyst′s Conformational Space Subsampling Algorithms.

Thierry Langer, Gerhard Wolber, Johannes Kirchmair, 2005 .

Predicting Cyclooxygenase Inhibition by Three‐Dimensional Pharmacophoric Profiling. Part I: Model Generation, Validation and Applicability in Ethnopharmacology

Daniela Schuster, Judith M Rollinger, Gerhard Wolber, 2010, Molecular informatics.

11th German Conference on Chemoinformatics (GCC 2015)

Timothy Clark, Jonathan W. Essex, Peter Kolb, 2016, J. Cheminformatics.

Platform for determining the inhibition profile of neuraminidase inhibitors in an influenza virus N1 background.

D. Schade, J. Kirchmair, M. Schmidtke, 2016, Journal of virological methods.

Disruption of the Viral Polymerase Complex Assembly as a Novel Approach to Attenuate Influenza A Virus*

R. Frank, M. Schwemmle, J. Kirchmair, 2010, The Journal of Biological Chemistry.

Critical Comparison of Virtual Screening Methods against the MUV Data Set

Pekka Tiikkainen, Simona Distinto, Antti Poso, 2009, J. Chem. Inf. Model..

How To Optimize Shape-Based Virtual Screening: Choosing the Right Query and Including Chemical Information

Simona Distinto, Klaus R. Liedl, Daniela Schuster, 2009, J. Chem. Inf. Model..

Conformator: A Novel Method for the Generation of Conformer Ensembles

Matthias Rarey, Agnes Meyder, Kai Sommer, 2019, J. Chem. Inf. Model..

Benchmarking Commercial Conformer Ensemble Generators

Matthias Rarey, Kai Sommer, Nils-Ole Friedrich, 2017, J. Chem. Inf. Model..

High-Quality Dataset of Protein-Bound Ligand Conformations and Its Application to Benchmarking Conformer Ensemble Generators

Matthias Rarey, Agnes Meyder, Kai Sommer, 2017, J. Chem. Inf. Model..

Molecular mechanism of a specific capsid binder resistance caused by mutations outside the binding pocket.

R. Glen, V. Makarov, O. Riabova, 2015, Antiviral research.

One Concept, Three Implementations of 3D Pharmacophore-Based Virtual Screening: Distinct Coverage of Chemical Search Space

Klaus R. Liedl, Gerhard Wolber, Johannes Kirchmair, 2010, J. Chem. Inf. Model..

NP-Scout: Machine Learning Approach for the Quantification and Visualization of the Natural Product-Likeness of Small Molecules

Johannes Kirchmair, Steffen Hirte, Conrad Stork, 2019, Biomolecules.

CYPlebrity: Machine learning models for the prediction of inhibitors of cytochrome P450 enzymes.

J. Kirchmair, M. Šícho, Wojciech Płonka, 2021, Bioorganic & medicinal chemistry.

FAME 3: Predicting the Sites of Metabolism in Synthetic Compounds and Natural Products for Phase 1 and Phase 2 Metabolic Enzymes

Daniel Svozil, Alessandro Pedretti, Johannes Kirchmair, 2019, J. Chem. Inf. Model..

CYPstrate: A Set of Machine Learning Models for the Accurate Classification of Cytochrome P450 Enzyme Substrates and Non-Substrates

J. Kirchmair, Christina de Bruyn Kops, Conrad Stork, 2021, Molecules.

In Silico Models to Predict the Perturbation of Molecular Initiating Events Related to Thyroid Hormone Homeostasis

M. Mathea, J. Kirchmair, R. Landsiedel, 2020, Chemical research in toxicology.

Computational prediction of frequent hitters in target-based and cell-based assays

Johannes Kirchmair, Conrad Stork, Neann Mathai, 2021 .

Discovery of Novel Cathepsin S Inhibitors by Pharmacophore-Based Virtual High-Throughput Screening

Simona Distinto, Thierry Langer, Daniela Schuster, 2008, J. Chem. Inf. Model..

Anti-cancer drug development: computational strategies to identify and target proteins involved in cancer metabolism.

R. Glen, Alexios Koutsoukas, L. Mak, 2012, Current pharmaceutical design.

Discovery of Bioactive Natural Products for the Treatment of Acute Respiratory Infections – An Integrated Approach

Christina E. Mair, J. Rollinger, J. Kirchmair, 2018, Planta Medica.

Novel pharmacological chaperones that correct phenylketonuria in mice.

S. Gersting, J. Kirchmair, A. Perna, 2012, Human molecular genetics.

Dealing with a Data-limited Regime: Combining Transfer Learning And Transformer Attention Mechanism to Increase Aqueous Solubility Prediction Performance

J. Kirchmair, Magdalena Wiercioch, 2021, Artificial Intelligence in the Life Sciences.

Epstein-Barr virus-driven B cell lymphoma mediated by a unique LMP1-TRAF6 complex

S. Feller, G. Popowicz, A. Kieser, 2022 .

Fast and Efficient in Silico 3D Screening: Toward Maximum Computational Efficiency of Pharmacophore-Based and Shape-Based Approaches

Thierry Langer, Gerhard Wolber, Johannes Kirchmair, 2007, J. Chem. Inf. Model..

HDAC3i‐Finder: A Machine Learning‐based Computational Tool to Screen for HDAC3 Inhibitors

Ya Chen, Shan Li, Johannes Kirchmair, 2020, Molecular informatics.

Predicting Cyclooxygenase Inhibition by Three‐Dimensional Pharmacophoric Profiling. Part I: Model Generation, Validation and Applicability in Ethnopharmacology

D. Schuster, P. Markt, J. Rollinger, 2010, Molecular informatics.

CAESAR: A New Conformer Generation Algorithm Based on Recursive Buildup and Local Rotational Symmetry Consideration.

Johannes Kirchmair, Shikha Varma‐O'Brien, Tedman Ehlers, 2007 .

Discovery of novel PPAR ligands by a virtual screening approach based on pharmacophore modeling, 3D shape, and electrostatic similarity screening.

K. Kristiansen, T. Langer, E. Flindt, 2008, Journal of medicinal chemistry.

BonMOLière: Small-Sized Libraries of Readily Purchasable Compounds, Optimized to Produce Genuine Hits in Biological Screens across the Protein Space

J. Kirchmair, Neann Mathai, Conrad Stork, 2021, International journal of molecular sciences.