Use of three-dimensional descriptors in molecular design for biologically active compounds

Publication date: March 2020Source: Current Opinion in Chemical Engineering, Volume 27Author(s): Shweta Mapari, Kyle V CamardaComputer Aided Molecular Design is a methodology used to design novel chemical products of many varieties. The method seeks to combine functional groups to form molecules, much as chemical plant design combines unit operations to design a process. Two algorithmic steps are required for a CAMD method: a system to predict the properties of novel molecular candidates, and an algorithm to search through molecular space to identify near-optimal candidates. This review discusses recent work performed in CAMD. The reviewed research uses group contribution methods, or two-dimensional and three-dimensional molecular descriptors to predict properties, and screening, stochastic optimization, or deterministic optimization to identify good candidate molecules. An antibiotic molecular design performed using three-dimensional MoRSE descriptors is presented as an example.
Source: Current Opinion in Chemical Engineering - Category: Chemistry Source Type: research