Signature Molecular Descriptor: Advanced Applications

摘要: In this work we report on the development of Signature Molecular Descriptor (or Signature) for use in solution inverse design problems as well highthroughput screening applications. The ultimate goal using is to identify novel and non-intuitive chemical structures with optimal predicted properties a given application. We demonstrate three studies: green solvent design, glucocorticoid receptor ligand inhibitors Factor XIa. many areas engineering, compounds are designed and/or modified incremental ways which rely upon heuristics or institutional knowledge. Often multiple experiments performed compound identified brute-force fashion. Perhaps traditional scaffold movement substituent group around ring constitutes whole process. Also notably, being evaluated one area might very attractive another serendipity was mechanism solution. contrast such approaches, computer-aided molecular (CAMD) looks encompass both experimental heuristic-based knowledge into strategy that will molecule computer meet target. Depending algorithm employed, mightmore » be quite (re: no CAS registration number) relative what known about problem at hand. While CAMD fairly recent (dating early 1980s), it contains variety bottlenecks limitations have prevented technique from garnering more attention academic, governmental industrial institutions. A main reason how molecules described computer. This step can control models developed interest go an output actual structure. provides details describe computer, called Signature, built Signature. Two applications provided first describes solvents based data GlaxoSmithKline (GSK) Solvent Selection Guide. second non-steroidal ligands some optimally properties. addition demonstrated employ high-throughput study. Here, after classifying active inactive protein XIa model used screen large, publicly-available database PubChem most compounds.« less