The detail view allows viewing of a 3D conformation as well as tautomers. Structures and names can be browsed in a list, searched by name, filtered by structural features, and ranked by similarity to a user-drawn structure. The Approved Drugs app contains over a thousand chemical structures and names of small molecule drugs approved by the US Food & Drug Administration (FDA). Compiled by Sunset Molecular Discovery LLC. Database of 331,872 entries (268,246 unique SMILES), representing 1,966 unique targets, with bioactivity annotations. 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. Commercial database of commercially available small molecules. Proposed by the University of University of Marburg, Germany. These small sets are useful as starting points for ligand identification and optimization projects. This large data set was reduced to three representative and computationally tractable samples denoted as S, M, and L, containing 9994, 99 977, and 999 794 products, respectively. 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. 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.
#Software supporting chemical structures free
Free small molecular database on traditional Chinese medicine, for virtual screening. Allows similar compounds search (2D and 3D). Database of chemical compounds maintained by the National Center for Biotechnology Information (NCBI), along with bioassays results. sequence, structure, and pathway) information. chemical, pharmacological and pharmaceutical) data with comprehensive drug target (i.e. Bioinformatics and cheminformatics resource combining detailed drug (i.e. Provided by the Department of Pharmaceutical Sciences of the University of Modena and Reggio Emilia. It has single and multi conformer databases prepared for HTVS in different formats like Phase, Catalyst, Unity and SDF. Free suite of multiconformational molecular databases for High-Throughput Virtual Screening. Includes the conversion of chemical names to chemical structures, the generation of SMILES and InChI strings as well as the prediction of many physicochemical parameters. Collection of chemical compunds maintained by the Royal Society of Chemistry.
#Software supporting chemical structures series
Includes interactions and functional effects of small molecules binding to their macromolecular targets, and series of drug discovery databases. A new version of ZINC database including 100+ million purchasable compounds in ready-to-dock, 3D formats, provided by the Shoichet Laboratory in the Department of Pharmaceutical Chemistry at the University of California, San Francisco (UCSF). Curated collection of commercially available chemical compounds, with 3D coordinates, provided by the Shoichet Laboratory in the Department of Pharmaceutical Chemistry at the University of California, San Francisco (UCSF). sy2), Tripos Sybyl Line Notation (.sln), Beilstein ROSDAL (.ros), XYZ Files (.
mmod), Schrödinger Maestro (.mae), Standard Molecular Data (.smd), Tripos Mol2 (.mol2. rd), MDL RXNFiles, both V2000 and V3000 connection tables (.rxn), MMI SketchEl Molecule (.el), Molinspiration JME String (.jme), RCSB MacroMolecular Transmission Format (.mmtf), RCSB Protein Data Bank Files (.pdb.
dx), ISIS Sketch File (.skc), ISIS Sketch Transportable Graphics File (.tgf), MDL MOLFiles, both V2000 and V3000 connection tables (.mol. smiles), IUPAC InChI (.inchi), IUPAC JCAMP-DX (.jdx. Read and write many popular chemical file types for working with the applications you use:ĪCD/ChemSketch Documents (.sk2), ChemDoodle Documents (.icl), ChemDoodle 3D Scenes (.ic3), ChemDoodle Javascript Data (.cwc.js), CambridgeSoft ChemDraw Exchange (.cdx), CambridgeSoft ChemDraw XML (.cdxml), Crystallographic Information Format (.cif), CHARMM CARD File (.crd), ChemAxon Marvin Document (.mrv), Chemical Markup Language (.cml), Daylight SMILES (.smi.
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