Click2Drug contains a comprehensive list of computer-aided drug design (CADD) software, databases and web services.
These tools are classified according to their application field, trying to cover the whole drug design pipeline.
Allows converting a picture of a chemical structure taken from the i Phone camera into a structurally searchable molecule using OSRA (Optical Structure Recognition Application). Also includes 50 decoys for each active, having similar physico-chemical properties but dissimilar 2-D topology. DUD is designed to help test docking algorithms by providing challenging decoys. Each contributor specialises in a particular natural product class (e.g.
DUD-E is provided freely by the Shoichet Laboratory in the Department of Pharmaceutical Chemistry at the University of California, San Francisco (UCSF). It contains a total of 2,950 active compounds against a total of 40 targets. alkaloids) and reorganises and classifies the data in the light of new research so as to present it in the most consistent and logical manner possible. Public, web-based informatics environment created by the Broad Institute's Chemical Biology Program. Provides information on both GPCRs and their known ligands. Maintained by the Pharmaco Informatics Laboratory, Kyoto University. Database of manually curated data describing cross-species chemical-gene/protein interactions and chemical and gene disease relationships to illuminate molecular mechanisms underlying variable susceptibility and environmentally influenced diseases. Database of more than 4,600 active pharmaceutical ingredients.
Each molecule with a unique In Ch I key was considered a unique ligand entry in the database.
Includes the conversion of chemical names to chemical structures, the generation of SMILES and In Ch I strings as well as the prediction of many physicochemical parameters. Free suite of multiconformational molecular databases for High-Throughput Virtual Screening.It has single and multi conformer databases prepared for HTVS in different formats like Phase, Catalyst, Unity and SDF. Free small molecular database on traditional Chinese medicine, for virtual screening.Provided by the Department of Pharmaceutical Sciences of the University of Modena and Reggio Emilia. Bioinformatics and cheminformatics resource combining detailed drug (i.e. It is currently the world's largest TCM database, and contains 170'000 compounds, with 3D mol2 and 2D cdx files, which passed ADMET filters. a freely accessible database concept that currently holds 21 million virtual products originating from a small library of building blocks and a collection of robust organic reactions. The Approved Drugs app contains over a thousand chemical structures and names of small molecule drugs approved by the US Food & Drug Administration (FDA). Allows searching the Chem Spider chemical database, provided by the Royal Society of Chemistry.» Hotel Transylvania 3 Full Movie 2018 English For Kids - Animation Movies - New Disney Cartoon 2018 Free Download, Download Hotel Transylvania 3 Full Movie 2018 English For Kids - Animation Movies - New Disney Cartoon 2018 In Mp3 Mp4 3Gp File Format.Upload by: Stephanie Toole.» 2018 New Hollywood Action ADVENTURE Movies - LATEST Adventure Movie Free Download, Download 2018 New Hollywood Action ADVENTURE Movies - LATEST Adventure Movie In Mp3 Mp4 3Gp File Format.DUD is provided freely by the Shoichet Laboratory in the Department of Pharmaceutical Chemistry at the University of California, San Francisco (UCSF). GPCR-Bench provides a high quality GPCR docking benchmarking set: 25 PDB structures covering all NR structures as of January 2015, and active and decoy compounds in the spirit of DUD. A 2D chemical structure search is provided in addition to a 3D superposition feature that superposes a drug with ligands already known to be found in the experimentally determined protein-ligand complexes.It has been added simulations of "physiologically-based" pharmacokinetics of drugs. Set of 441 unique small fragments (1-7 ionization/tautomer variants; 6-37 atoms; MW range 32-226) derived from molecules in the medicinal chemistry literature.It has been developed giving special consideration to physicochemical properties and Lipinski's rule of five.Provided by the Supercomputing Facility for Bioinformatics & Computational Biology, IIT Delhi. Ligand Expo (formerly Ligand Depot) provides chemical and structural information about small molecules within the structure entries of the Protein Data Bank.For each active, 36 "decoys" with similar physical properties (e.g. Includes freely available data derived from small molecules and small-molecule screens, and resources for studying the data. Annotations include drugs with regulatory details, chemical structures (2D and 3D), dosage, biological targets, physicochemical properties, external identifiers, side-effects and pharmacokinetic data.molecular weight, calculated Log P) but dissimilar topology. Different search mechanisms allow navigation through the chemical space of approved drugs.