Insight into Thermodynamic and Kinetic Profiles in Small-Molecule Optimization.
Sign Up to like & getrecommendations! Published in 2022 at "Journal of medicinal chemistry"
DOI: 10.1021/acs.jmedchem.2c00682
Abstract: Structure-activity relationships (SARs) and structure-property relationships (SPRs) have been considered the most important factors during the drug optimization process. For medicinal chemists, improvements in the potencies and druglike properties of small molecules are regarded as… read more here.
Keywords: molecule optimization; small molecule; kinetic profiles; thermodynamic kinetic ... See more keywords
MolFinder: an evolutionary algorithm for the global optimization of molecular properties and the extensive exploration of chemical space using SMILES
Sign Up to like & getrecommendations! Published in 2021 at "Journal of Cheminformatics"
DOI: 10.1186/s13321-021-00501-7
Abstract: Here, we introduce a new molecule optimization method, MolFinder, based on an efficient global optimization algorithm, the conformational space annealing algorithm, and the SMILES representation. MolFinder finds diverse molecules with desired properties efficiently without any… read more here.
Keywords: space; molfinder; global optimization; molecule optimization ... See more keywords