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chemical database small molecules "ChemDB". 5,000,000 ChemExper Chemexper Chemical Directory catalogue chemicals CASno Structure SMILES "ChemExper". Chemxpert Database Chemxpert Chemical Database small molecules database buyers,suppliers "ChemxpertDB". 10,00000 Chemical Book East West University: commercially available compounds
Protein structure databases CATH database: Protein structure databases ModBase: Sali Lab, UCSF: database of comparative protein structure models Protein model databases SIMAP: database of protein similarities computed using FASTA: Protein model databases Swiss-model: server and repository for protein structure models Protein model databases AAindex
162,041 structures in the PDB have a structure factor file. 11,242 structures have an NMR restraint file. 5,774 structures in the PDB have a chemical shifts file. 13,388 structures in the PDB have a 3DEM map file deposited in EM Data Bank. Most structures are determined by X-ray diffraction, but about 7% of structures are determined by protein ...
This greatly expanded and improved version of the database included 1344 approved small molecule drugs and 123 biotech drugs as well as 3037 unique drug targets. Version 2.0 also included, for the first time, withdrawn drugs and illicit drugs , extensive food-drug and drug-drug interactions as well as ADMET (absorption, distribution, metabolism ...
These classes group structures with similar secondary structure composition, but different overall tertiary structures and evolutionarily origins. This is the top level "root" of the SCOP hierarchical classification. All alpha proteins [46456] (284): Domains consisting of α-helices; All beta proteins [48724] (174): Domains consisting of β-sheets
This choice would aid drug-discovery for the selected targets, as well as the development of both ligand-based and structure-based methods of computational ligand-design. This is the current focus of BindingDB, which is led by Michael Gilson , based at UC San Diego 's Skaggs School of Pharmacy and Pharmaceutical Sciences , and supported by a ...
PubChem is a database of chemical molecules and their activities against biological assays.The system is maintained by the National Center for Biotechnology Information (NCBI), a component of the National Library of Medicine, which is part of the United States National Institutes of Health (NIH).
Chemical structures are traditionally represented using lines indicating chemical bonds between atoms and drawn on paper (2D structural formulae).While these are ideal visual representations for the chemist, they are unsuitable for computational use and especially for search and storage.