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Departments of Computer Science and Chemistry at Nazarbayev University de novo molecules generated by ML models SMILES, computed properties artificially generated "cheML.io". [3] 2,800,000 ChemDB chemical database small molecules "ChemDB". 5,000,000 ChemExper Chemexper Chemical Directory catalogue chemicals CASno Structure SMILES "ChemExper".
From 1965, the group began to collect published bibliographic, chemical and crystal structure data for all small molecules studied by X-ray or neutron diffraction. With the rapid developments in computing taking place at this time, this collection was encoded in electronic form and became known as the Cambridge Structural Database (CSD).
ChemMantis, [14] the Chemistry Markup And Nomenclature Transformation Integrated System uses algorithms to identify and extract chemical names from documents and web pages and converts the chemical names to chemical structures using name-to-structure conversion algorithms and dictionary look-ups in the ChemSpider database. The result is an ...
A chemical database is a database ... The IUPAC name is usually a good choice for representing a molecule's structure in a both human-readable and unique ...
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).
Global access to the data is provided by the websites of the wwPDB member organisations (PDBe, [3] PDBj, [4] RCSB PDB, [5] and BMRB [6]). The PDB is a key in areas of structural biology, such as structural genomics. Most major scientific journals and some funding agencies now require scientists to submit their structure data to the PDB.
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: database of amino acid indices, amino acid mutation matrices, and pair-wise contact ...
SDF is one of a family of chemical-data file formats developed by MDL; it is intended especially for structural information. "SDF" stands for structure-data format, and SDF files actually wrap the molfile (MDL Molfile) format. Multiple records are delimited by lines consisting of four dollar signs ($$$$). A key feature of this format is its ...