eFindSite: Enhanced Fingerprint-Based Virtual Screening Against Predicted Ligand Binding Sites in Protein Models

Cheminformatics at the interface of medicinal chemistry and proteomics

(2013) Uwe Koch et al.   BIOCHIMICA ET BIOPHYSICA ACTA-PROTEINS AND PROTEOMICS

Recent Trends and Future Prospects in Computational GPCR Drug Discovery: From Virtual Screening to Polypharmacology

(2013) Antonio Carrieri et al.   CURRENT TOPICS IN MEDICINAL CHEMISTRY

eFindSite: Improved prediction of ligand binding sites in protein models using meta-threading, machine learning and auxiliary ligands

(2013) Michal Brylinski et al.   JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN

Discovery of the Inhibitory Effect of a Phosphatidylinositol Derivative on P-Glycoprotein by Virtual Screening Followed by In Vitro Cellular Studies

(2013) Xavier Lucas et al.   PLoS One

3-Oxoacyl-ACP Reductase from Schistosoma japonicum: Integrated In Silico-In Vitro Strategy for Discovering Antischistosomal Lead Compounds

(2013) Jian Liu et al.   PLoS One

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

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

eThread: A Highly Optimized Machine Learning-Based Approach to Meta-Threading and the Modeling of Protein Tertiary Structures

(2012) Michal Brylinski et al.   PLoS One

Structure-based systems biology for analyzing off-target binding

(2011) Lei Xie et al.   CURRENT OPINION IN STRUCTURAL BIOLOGY

Virtual Screening Data Fusion Using Both Structure- and Ligand-Based Methods

(2011) Fredrik Svensson et al.   Journal of Chemical Information and Modeling

ChEMBL: a large-scale bioactivity database for drug discovery

(2011) A. Gaulton et al.   NUCLEIC ACIDS RESEARCH

Multiple search methods for similarity-based virtual screening: analysis of search overlap and precision

(2011) John D Holliday et al.   Journal of Cheminformatics

Identification of a sub-micromolar, non-peptide inhibitor of β-secretase with low neural cytotoxicity through in silico screening

(2010) Weijun Xu et al.   BIOORGANIC & MEDICINAL CHEMISTRY LETTERS

The protein-small-molecule database, a non-redundant structural resource for the analysis of protein-ligand binding

(2009) I. Wallach et al.   BIOINFORMATICS

Fr-TM-align: a new protein structural alignment method based on fragment alignments and the TM-score

(2009) Shashi Pandit et al.   BMC BIOINFORMATICS

Protein structure prediction: when is it useful?

(2009) Yang Zhang   CURRENT OPINION IN STRUCTURAL BIOLOGY

Discovery of novel triple helical DNA intercalators by an integrated virtual and actual screening platform

(2009) Patrick A. Holt et al.   NUCLEIC ACIDS RESEARCH

FINDSITELHM: A Threading-Based Approach to Ligand Homology Modeling

(2009) Michal Brylinski et al.   PLoS Computational Biology

What Does Systems Biology Mean for Drug Development?

(2008) Andre Schrattenholz et al.   CURRENT MEDICINAL CHEMISTRY

Functional Analysis of the Protein Machinery Required for Transport of Lipopolysaccharide to the Outer Membrane of Escherichia coli

(2008) P. Sperandeo et al.   JOURNAL OF BACTERIOLOGY

Protein−Ligand Docking against Non-Native Protein Conformers

(2008) Marcel L. Verdonk et al.   Journal of Chemical Information and Modeling