Combining in silico and in cerebro approaches for virtual screening and pose prediction in SAMPL4

Interrogating HIV integrase for compounds that bind- a SAMPL challenge

(2014) Thomas S. Peat et al.   JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN

The Discovery of Novel Human Androgen Receptor Antagonist Chemotypes Using a Combined Pharmacophore Screening Procedure

(2013) Arnout Voet et al.   ChemMedChem

Protein Interface Pharmacophore Mapping Tools for Small Molecule Protein: Protein Interaction Inhibitor Discovery

(2013) Arnout Voet et al.   CURRENT TOPICS IN MEDICINAL CHEMISTRY

Identification of small peptides inhibiting the integrase-LEDGF/p75 interaction through targeting the cellular co-factor

(2013) Claudia Cavalluzzo et al.   JOURNAL OF PEPTIDE SCIENCE

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

(2013) Arnout Voet et al.   PLoS One

The Future of Virtual Compound Screening

(2012) Kathrin Heikamp et al.   Chemical Biology & Drug Design

Fragment Based Drug Design: From Experimental to Computational Approaches

(2012) A. Kumar et al.   CURRENT MEDICINAL CHEMISTRY

Pharmacophore Modelling as a Virtual Screening Tool for the Discovery of Small Molecule Protein-protein Interaction Inhibitors

(2012) Arnout Voet et al.   CURRENT PHARMACEUTICAL DESIGN

Small-Molecule Inhibitors of Protein-Protein Interactions: How to Mimic a Protein Partner

(2012) David C. Fry   CURRENT PHARMACEUTICAL DESIGN

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

SAMPL3: blinded prediction of host–guest binding affinities, hydration free energies, and trypsin inhibitors

(2012) A. Geoffrey Skillman   JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN

Small Molecule Inhibitors of the LEDGF Site of Human Immunodeficiency Virus Integrase Identified by Fragment Screening and Structure Based Design

(2012) Thomas S. Peat et al.   PLoS One

Structure based discovery of small molecule suppressors targeting bacterial lysozyme inhibitors

(2011) Arnout Voet et al.   BIOCHEMICAL AND BIOPHYSICAL RESEARCH COMMUNICATIONS

De novo design of small molecule inhibitors targeting the LEDGF/p75-HIVintegrase interaction

(2011) Claudia Cavalluzzo et al.   RSC Advances

Conformer Generation with OMEGA: Algorithm and Validation Using High Quality Structures from the Protein Databank and Cambridge Structural Database

(2010) Paul C. D. Hawkins et al.   Journal of Chemical Information and Modeling

The SAMPL2 blind prediction challenge: introduction and overview

(2010) Matthew T. Geballe et al.   JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN

Rational design of small-molecule inhibitors of the LEDGF/p75-integrase interaction and HIV replication

(2010) Frauke Christ et al.   Nature Chemical Biology

In search of second-generation HIV integrase inhibitors: targeting integration beyond strand transfer

(2009) Arnout RD Voet et al.   Future Medicinal Chemistry

A Blind Challenge for Computational Solvation Free Energies: Introduction and Overview

(2009) J. Peter Guthrie   JOURNAL OF PHYSICAL CHEMISTRY B

Predicting Small-Molecule Solvation Free Energies: An Informal Blind Test for Computational Chemistry

(2008) Anthony Nicholls et al.   JOURNAL OF MEDICINAL CHEMISTRY