PubChem Compound，小分子化学物质结构; PubChem Substance，具生物活性之化学物质筛选数据;版主果然不同...
PubChem Substance and PubChem CompoundBolton, Evan EWang, YanliThiessen, Paul ABryant, Stephen H
PubChem [1,2] is an open repository for chemical substance description, biological activities and biomedical annotations. PubChem is organized as three distinct and interrelated primary databases: Substance, BioAssay, and Compound. The Substance database (accession SID) includes depositor-provided sample...
Each PubChem Compound (and Substance) record has a summary page as depicted in Figure2(http://pubchem.ncbi.nlm.nih.gov/summary/summary.cgi?cid=681for dopamine). When a 3-D conformer model can be produced for a compound record (or a depositor-provided 3-D coordinates for the substance r...
(4) Some of the remaining 176 PubChem Substance Records were associated with identical PubChem Compound Records, or had the same three-letter PDB ligand codes, implying that they were the same ligand molecule. In these cases, the one with the largest RSCC value was retained, and the others...
5. PubChem 3-D neighbor processing PubChem Compound (CID) records are partitioned into two sets, "live" and "non-live". A "live" CID is one that has at least one current version PubChem Substance record pointing to it. The "non-live" partition contains all CIDs not considered to be...
(r) of an atom environment is the maximum allowed topological distance between the center atom and any atom in the original structure that is part of the atom environment, and is measured as the number of bonds along the shortest path [55]. The analysis of PubChem Compound and Substance ...
5. PubChem 3-D neighbor processing PubChem Compound (CID) records are partitioned into two sets, "live" and "non-live". A "live" CID is one that has at least one current version PubChem Substance record pointing to it. The "non-live" partition contains all CIDs not considered to be...
protein Coulombic interaction energy, the short-ranged compound-protein Lennard-Jones energy, the RMSD (Root-mean-square Deviation) of compound's heavy atoms with respect to the initial structure of the residues’ backbone, distances/angles between compound atoms and protein atoms within the cavity,...
et al. (2016) PubChem Substance and Compound databases. Nucleic Acids Res., 44, D1202-D1213.Kim, S., Thiessen, P. A., Bolton, E. E., Chen, J., Fu, G., Gindulyte, A., et al. (2016). PubChem substance and compound databases. Nucleic. Acids. Res. 44, D1202-D1213....