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Collection of chemical compunds maintained by the Royal Society of Chemistry. Command-line program for R-Group deconvolution. Modifies molecules or fragments for generating, garba ringtones mp3 transforming and general handling of virtual screening libraries.

Free open source pharmacophore search technology that can search millions of chemical structures in seconds. Web server for detection of structurally similar binding sites. Ligand binding site prediction from protein sequence and structure. Program for molecular dynamics.

Visualization tool for biomolecular structures and small molecules. Tool for drawing chemical and biological structures, optimized for Touch Operations. The methods is based on recognition of geometrical and physico-chemical environments that are similar to known binding sites. Prediction tool for protein binding sites.

Internet Explorer is not supported. Can generate receptor based pharmacophores and get inspiration. Developed in collaboration with Institute of Cytology and Genetics, Novosibirsk. Itzamna is a docking program, identifying active compounds for a given target.

Databases handling

Small Molecule Pathway Database. Tool for drawing chemical and biological structure online. Results and analyses can be explored on-line or downloaded.

It compares your molecule with a database of ligands, and outputs a list of candidates with similar chemical profile to that of your query. Standalone interface that contains applications to perform docking and more. Developed by the Merck Research Laboratories.

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Free for academic and non-profit users. Provided by BiKi Technologies, Italy. Includes freely available data derived from small molecules and small-molecule screens, and resources for studying the data.

All information provided are fully referenced. Predicts protein sidechain conformation. Server for Protein Structure Modeling based on the Modeller program.

Distributed by Schrodinger. The lipid topology is created by combining the selected head group, extracted from a built-in library of structures and the provided hydrocarbon chains. Program to predict regions that can potentially function as binding sites.

Chemical databases

Fast conformer generation by systematic and Monte-carlo methods. Another Molecular Mechanics Program. Scatter plots, box plots, bar charts and pie charts not only visualize numerical or category data, but also show trends of multiple scaffolds or compound substitution patterns. Web server for generating contiguous conformations of substrate molecules entering into deep active sites of proteins or migrating across membrane transporters.

Developped by the University of Reading. General method for discovering the features of binding pockets that confer specificity for particular ligands.

Jmol Molecular Visualization. Multiple Structural Alignments are built on the fly within LigBase from a series of pairwise alignments. Automated homology modeling web server in which lignments are obtained by combining, weighting and screening the results of several multiple alignment programs.

Enables animation of trajectories generated by molecular dynamics and related simulation techniques, as well as visualization of alternative conformers, e. Expected to be less biased with respect to physical similarity. Open source software distributed by Silicos. It is targeted at interested method developers in the field of structural bioinformatics.

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Commercial program for molecular modeling. Distributed by the National Biomedical Computation Resource. Provided by the Claudio N. Protein flexibility through ensemble of protein structure. Program for binding site identification.

Web server for protein loop modeling using a fragment assembly and analytical loop closure method. TouchMol Deskop Application. AmberTools consists of several independently developed packages that work well by themselves, and with Amber itself. It is possible to limit the search to specific suppliers, bookmark the search results, and export small sdfiles. Conformer Ensembles Containing Bioactive Conformations.

Molecular visualization app for iPad to perform in-silico drug discovery. This allows the user to see at a glance if one or more torsion angles are out of the ordinary. Chemical structure drawing tool based on the unique sketcher from the Mobile Molecular DataSheet.

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