Ligand-based virtual screening under partial shape constraints

SIENA: Efficient Compilation of Selective Protein Binding Site Ensembles

(2016) Stefan Bietz et al.   Journal of Chemical Information and Modeling

mRAISE: an alternative algorithmic approach to ligand-based virtual screening

(2016) Mathias M. von Behren et al.   JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN

MONA 2: A Light Cheminformatics Platform for Interactive Compound Library Processing

(2015) Matthias Hilbig et al.   Journal of Chemical Information and Modeling

Evidence of Water Molecules—A Statistical Evaluation of Water Molecules Based on Electron Density

(2015) Eva Nittinger et al.   Journal of Chemical Information and Modeling

LIGSIFT: an open-source tool for ligand structural alignment and virtual screening

(2014) Ambrish Roy et al.   BIOINFORMATICS

Facing the Challenges of Structure-Based Target Prediction by Inverse Virtual Screening

(2014) Karen T. Schomburg et al.   Journal of Chemical Information and Modeling

An integrated approach to knowledge-driven structure-based virtual screening

(2014) Angela M. Henzler et al.   JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN

Virtual Screening Strategies in Drug Discovery: A Critical Review

(2013) A. Lavecchia et al.   CURRENT MEDICINAL CHEMISTRY

Fast Protein Binding Site Comparison via an Index-Based Screening Technology

(2013) Mathias M. von Behren et al.   Journal of Chemical Information and Modeling

MolShaCS: A free and open source tool for ligand similarity identification based on Gaussian descriptors

(2012) Luis Antônio C. Vaz de Lima et al.   EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY

Directory of Useful Decoys, Enhanced (DUD-E): Better Ligands and Decoys for Better Benchmarking

(2012) Michael M. Mysinger et al.   JOURNAL OF MEDICINAL CHEMISTRY

ShaEP: Molecular Overlay Based on Shape and Electrostatic Potential

(2009) Mikko J. Vainio et al.   Journal of Chemical Information and Modeling

Discovery of Novel Agonists and Antagonists of the Free Fatty Acid Receptor 1 (FFAR1) Using Virtual Screening

(2008) Irina G. Tikhonova et al.   JOURNAL OF MEDICINAL CHEMISTRY

Pharao: Pharmacophore alignment and optimization

(2008) Jonatan Taminau et al.   JOURNAL OF MOLECULAR GRAPHICS & MODELLING