Proposed by the University of University of Marburg, Germany. Commercial database of commercially available small molecules. Structures can be exported in a variety of ways, e.g. Search structures are drawn using the powerful MMDS molecular diagram editor. A list of currently-known GPCRs was compiled from Uni Prot and used to filter through the other chemical databases for ligand-association data (Ch EMBL, Binding DB, IUPHAR, Drug Bank, PDSP), GPCR diseases association (TTD), GPCR experimental structural data (PDB, Bio Li P), and predicted models of GPCRs (GPCRRD).
Allows filtering by chemical supplier data (stock availability, price, delivery time, chemical suppliers, catalogs, minimum purity, etc.) and export the whole Mcule database including supplier and procurement related properties. Subsequently, information from the extracted databases were unified to the same format and checked to ensure that all entries are only GPCR-related.
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.
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.
Includes the analysis of chemical properties, such as ionization and tautomerization processes, and the in silico prediction of 24 important molecular properties in the biochemical profile of each structure.
Maintained by the University of Charité, Berlin, Germany. Collection created by selecting 1000 ligands from a one million compound library that were chosen to exhibit "drug-like" properties. These can be used for fragment docking, core hopping, lead optimization, de novo design, etc. Distributed by the National Biomedical Computation Resource. (Non Redundant Database of Small Molecules) is a database aimed specifically at virtual high throughput screening of small molecules.
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MMs INC is interfaced with other primary data collectors, such as Pub Chem, Protein Data Bank (PDB), the Food and Drug Administration database of approved drugs and ZINC. of the Instituto de Biomedicina de Buenos Aires - Max Planck Society Partner (IBio BA-MPSP). A benchmark dataset for assessing peptide docking performance.
provided by the CRS4 - Bioinformatics Laboratory, Parco Sardegna Ricerche, Italy. ZINClick is a database of triazoles generated using existing alkynes and azides, synthesizable in no more than three synthetic steps from commercially available products. Mobile app, for iphone, ipad and android, which gives access to over 9 million molecules and 16 million chemical product variations offered by 56 different suppliers. For each ligand in GLL, 39 decoys were drawn from ZINC ensuring physical similarity of six properties (molecular weight, formal charge, hydrogen bond donors and acceptors, rotatable bonds and log P), but structural dissimilarity. The set includes 53 protein-peptide complexes with peptide ranging from 3 to 12 residues.