A rotation-translation invariant molecular descriptor of partial charges and its use in ligand-based virtual screening

Noncontiguous Atom Matching Structural Similarity Function

(2013) Ana L. Teixeira et al.   Journal of Chemical Information and Modeling

Electrostatic Similarities between Protein and Small Molecule Ligands Facilitate the Design of Protein-Protein Interaction Inhibitors

(2013) Arnout Voet et al.   PLoS One

Open-source platform to benchmark fingerprints for ligand-based virtual screening

(2013) Sereina Riniker et al.   Journal of Cheminformatics

Cheminformatics

(2012) Joerg Kurt Wegner et al.   COMMUNICATIONS OF THE ACM

Performance Evaluation of 2D Fingerprint and 3D Shape Similarity Methods in Virtual Screening

(2012) Guoping Hu et al.   Journal of Chemical Information and Modeling

Conformer Generation with OMEGA: Learning from the Data Set and the Analysis of Failures

(2012) Paul C. D. Hawkins et al.   Journal of Chemical Information and Modeling

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

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

Build-Up Algorithm for Atomic Correspondence between Chemical Structures

(2011) Takeshi Kawabata   Journal of Chemical Information and Modeling

DEKOIS: Demanding Evaluation Kits for Objectivein SilicoScreening — A Versatile Tool for Benchmarking Docking Programs and Scoring Functions

(2011) Simon M. Vogel et al.   Journal of Chemical Information and Modeling

Open Babel: An open chemical toolbox

(2011) Noel M O'Boyle et al.   Journal of Cheminformatics

PAR: a PARallel and distributed job crusher

(2010) F. Berenger et al.   BIOINFORMATICS

A CROC stronger than ROC: measuring, visualizing and optimizing early retrieval

(2010) S. J. Swamidass et al.   BIOINFORMATICS

Comprehensive Comparison of Ligand-Based Virtual Screening Tools Against the DUD Data set Reveals Limitations of Current 3D Methods

(2010) Vishwesh Venkatraman et al.   Journal of Chemical Information and Modeling

ElectroShape: fast molecular similarity calculations incorporating shape, chirality and electrostatics

(2010) M. Stuart Armstrong et al.   JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN

Comparison of Ligand- and Structure-Based Virtual Screening on the DUD Data Set

(2009) Modest von Korff et al.   Journal of Chemical Information and Modeling

How Similar Are Similarity Searching Methods? A Principal Component Analysis of Molecular Descriptor Space

(2009) Andreas Bender et al.   Journal of Chemical Information and Modeling

Identification of a chemical probe for NAADP by virtual screening

(2009) Edmund Naylor et al.   Nature Chemical Biology

Pharao: Pharmacophore alignment and optimization

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