PubChem structure–activity relationship (SAR) clusters
نویسندگان
چکیده
منابع مشابه
PubChem structure–activity relationship (SAR) clusters
BACKGROUND Developing structure-activity relationships (SARs) of molecules is an important approach in facilitating hit exploration in the early stage of drug discovery. Although information on millions of compounds and their bioactivities is freely available to the public, it is very challenging to infer a meaningful and novel SAR from that information. RESULTS Research discussed in the pres...
متن کاملNCBI PubChem BioAssay Database
NCBI’s PubChem BioAssay database (1-5) (http://pubchem.ncbi.nlm.nih.gov) is a public repository for archiving biological tests of small molecules and siRNA reagents. Small molecule bioactivity data contained in the BioAssay database consist of information generated through high-throughput screening experiments, medicinal chemistry studies, chemical biology research, as well as literature curati...
متن کاملPubChem BioAssay: 2014 update
PubChem's BioAssay database (http://pubchem.ncbi.nlm.nih.gov) is a public repository for archiving biological tests of small molecules generated through high-throughput screening experiments, medicinal chemistry studies, chemical biology research and drug discovery programs. In addition, the BioAssay database contains data from high-throughput RNA interference screening aimed at identifying cri...
متن کاملPubChem atom environments
BACKGROUND Atom environments and fragments find wide-spread use in chemical information and cheminformatics. They are the basis of prediction models, an integral part in similarity searching, and employed in structure search techniques. Most of these methods were developed and evaluated on the relatively small sets of chemical structures available at the time. An analysis of fragment distributi...
متن کاملPubChem BioAssay: 2017 update
PubChem's BioAssay database (https://pubchem.ncbi.nlm.nih.gov) has served as a public repository for small-molecule and RNAi screening data since 2004 providing open access of its data content to the community. PubChem accepts data submission from worldwide researchers at academia, industry and government agencies. PubChem also collaborates with other chemical biology database stakeholders with...
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ژورنال
عنوان ژورنال: Journal of Cheminformatics
سال: 2015
ISSN: 1758-2946
DOI: 10.1186/s13321-015-0070-x