LIBRA is based on a graph theory approach to find the largest subset of similar residues between an input protein and a collection of known functional sites.
LIBRA+ is an upgraded version of LIBRA, a tool that, given a protein’s structural model, predicts the presence and identity of active sites and/or ligand binding sites. The algorithm implemented by LIBRA+ is based on a graph theory approach to find the largest subset of similar residues between an input protein and a collection of known functional sites. For this purpose, the algorithm makes use of two predefined databases for active sites and ligand binding sites, respectively derived from the Catalytic Site Atlas and the Protein Data Bank.
LIBRA Web Application is an online portal where users can exploit LIBRA+’s capabilities in recognizing the presence and identity of active sites and/or ligand binding sites given a protein’s structural model. With a free registration, users are given a personal space where they can launch and schedule multiple recognitions, check out the resulting three-dimensional alignments and browse ligand clusters. Results produced in LIBRAWA are backward-compatible with LIBRA+ and can thus be exported in LIBRA+’s format to be accessed offline from the desktop application.
lrrr is a method that determines binding sites of small compounds (ligands) on the surface of proteinsExtraction of binding sites of ligands and search for unknown binding sites on apoproteins. Some call it docking. Some call it binding site detections. Some call it knowledge based.
FlexS is a computer program for predicting ligand superpositions. For a given pair of ligands, FlexS predicts the conformation and orientation of one of the ligands relative to the other one. In FlexS the reference-ligand is assumed to be rigid, thus, it should be given in a conformation which is similar to the bound state. The superposition algorithm in FlexS requires only little manual intervention. Nevertheless, in some cases additional information about the ligands or even the superposition is known. You can integrate this knowledge into the computations with FlexS by carrying out single steps manually. Thus, FlexS is designed for interactive work on ligand pairs as well as for ligand-based virtual screening.
USR-VS is the first webserver for large-scale prospective virtual screening using USR and USRCAT, two ultrafast ligand-based 3D molecular similarity methods that have been retrospectively validated(a number of successful prospective virtual screening applications have also been reported for USR ).
Twilight is a standalone script for analysis, visualization, and annotation of a pre-filtered set of protein/ligand complexes deposited with the PDB with ligand RSCC values that are below a threshold of 0.6.
eMatchSite is a sequence order-independent algorithm for ligand binding site alignment and matching. It accurately identifies pairs of pockets that bind similar compounds even in proteins with different global structures. Furthermore, it tolerates structural distortions in protein models, thus experimentally solved structures are not required.