Edgar Jacoby

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

J. Schlitter, Michael Engels, Péter Krüger et al. · Molecular Simulation · 1993 · 425 citations

Biophysical Modeling, Conformational Change-application, Engineering +20

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

Jérôme Hert, Peter Willett, David J. Wilton et al. · Organic & Biomolecular Chemistry · 2004 · 261 citations

Topological Descriptors, Engineering, Hit Identification +24

Similarity Metrics for Ligands Reflecting the Similarity of the Target Proteins

Ansgar Schuffenhauer, Philipp Floersheim, Pierre Acklin et al. · Journal of Chemical Information and Computer Sciences · 2002 · 249 citations

A Small-Molecule Dengue Virus Entry Inhibitor

Qingyin Wang, Sejal Patel, Eric Vangrevelinghe et al. · Antimicrobial Agents and Chemotherapy · 2009 · 206 citations · Full text

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 et al. · Journal of Chemical Information and Modeling · 2006 · 202 citations

Hit Identification, Machine Learning, Structural Bioinformatics +24