Targeted Molecular Dynamics Simulation of Conformational Change-Application to the T ↔ R Transition in Insulin

J. Schlitter, Michael Engels, Péter Krüger, +2

Molecular Simulation

Biophysical ModelingConformational Change-applicationEngineeringProtein AssemblyMolecular Biology +18

Comparison of topological descriptors for similarity-based virtual screening using multiple bioactive reference structures

Jérôme Hert, Peter Willett, David J. Wilton, +3

Organic & Biomolecular Chemistry

Topological DescriptorsEngineeringHit IdentificationSimilarity MeasureMorgan Algorithm +22

Similarity Metrics for Ligands Reflecting the Similarity of the Target Proteins

Ansgar Schuffenhauer, Philipp Floersheim, Pierre Acklin, +1

Journal of Chemical Information and Computer Sciences

A Small-Molecule Dengue Virus Entry Inhibitor

Qingyin Wang, Sejal Patel, Eric Vangrevelinghe, +12

Antimicrobial Agents and Chemotherapy

New Methods for Ligand-Based Virtual Screening:  Use of Data Fusion and Machine Learning to Enhance the Effectiveness of Similarity Searching

Jérôme Hert, Peter Willett, David J. Wilton, +3

Journal of Chemical Information and Modeling

Hit IdentificationMachine LearningStructural BioinformaticsMolecular BiologyGroup Fusion +22

Modeling Promiscuity Based on in vitro Safety Pharmacology Profiling Data

Jacques Hamon, Bernard Faller, Steven Whitebread, +4

ChemMedChem

Hit IdentificationSystems PharmacologyMedicinal ChemistryBioanalysisBiostatistics +14

A Collection of Robust Organic Synthesis Reactions for <i>In Silico</i> Molecule Design

Markus Hartenfeller, Martin Eberle, Peter Meier, +5

Journal of Chemical Information and Modeling

Combinatorial ChemistryFocused CollectionMedicinal ChemistryBioorganic ChemistryEngineering +12

Relationships between Molecular Complexity, Biological Activity, and Structural Diversity

Ansgar Schuffenhauer, Nathan Brown, Paul M. Selzer, +2

Journal of Chemical Information and Modeling

Hit IdentificationStructural BioinformaticsMolecular ComplexityMolecular BiologyMolecular Recognition +18

An Ontology for Pharmaceutical Ligands and Its Application for in Silico Screening and Library Design

Ansgar Schuffenhauer, J. Zimmermann, Ruedi Stoop, +3

Journal of Chemical Information and Computer Sciences

Drug TargetBioorganic ChemistryAnnotation EffortsChemical BiologyBioinformatics Database +25

Enhancing the Effectiveness of Similarity-Based Virtual Screening Using Nearest-Neighbor Information

Jérôme Hert, Peter Willett, David J. Wilton, +3

Journal of Medicinal Chemistry

Reference StructureMachine LearningEngineeringSimilarity MeasureImage Retrieval +28