CavitySpace: A Database of Potential Ligand Binding Sites in the Human Proteome.
PMID:35883523
Discovery of novel SARS-CoV-2 inhibitors targeting the main protease Mpro by virtual screenings and hit optimization.
PMID:35688349
Computational Methods for Drug Repurposing.
PMID:35230686
Novel Computational Approach to Predict Off-Target Interactions for Small Molecules.
PMID:33693348
Detection of cave pockets in large molecules: Spaces into which internal probes can enter, but external probes from outside cannot.
PMID:31984193
CavBench: A benchmark for protein cavity detection methods.
PMID:31609980
In Silico Toxicology Data Resources to Support Read-Across and (Q)SAR.
PMID:31244651
In silico identification and experimental validation of hits active against KPC-2 β-lactamase.
PMID:30496182
A benchmark driven guide to binding site comparison: An exhaustive evaluation using tailor-made data sets (ProSPECCTs).
PMID:30408032
Effects of the difference in similarity measures on the comparison of ligand-binding pockets using a reduced vector representation of pockets.
PMID:27924268
Exploring Human Diseases and Biological Mechanisms by Protein Structure Prediction and Modeling.
PMID:27807743
Assessing the similarity of ligand binding conformations with the Contact Mode Score.
PMID:27620381
PDID: database of molecular-level putative protein-drug interactions in the structural human proteome.
PMID:26504143
The Recognition of Identical Ligands by Unrelated Proteins.
PMID:26421501
Considerations of Protein Subpockets in Fragment-Based Drug Design.
PMID:26307335
A Novel Antiviral Target Structure Involved in the RNA Binding, Dimerization, and Nuclear Export Functions of the Influenza A Virus Nucleoprotein.
PMID:26222066
PoSSuM v.2.0: data update and a new function for investigating ligand analogs and target proteins of small-molecule drugs.
PMID:25404129
PLIC: protein-ligand interaction clusters.
PMID:24763918
Identification of distant drug off-targets by direct superposition of binding pocket surfaces.
PMID:24391782
Pocket-based drug design: exploring pocket space.
PMID:23180158
ProBiS-2012: web server and web services for detection of structurally similar binding sites in proteins.
PMID:22600737