Derivatization Design of Synthetically Accessible Space for Optimization: In Silico Synthesis vs Deep Generative Design.

ABSTRACT: Molecular design is of utmost importance in lead optimization programs ultimately determining the fate of the project and the speed to reach preclinical stage. Newly designed lead analogues or new chemotypes must successfully address the challenges in the multidimensional optimization process throughout several optimization cycles. The speed, quality, and creativity of the designs can have a major impact on the cycle time, the number of required cycles, and the number of compounds needed to be synthesized and evaluated that in combination affect the overall timeline and cost of the lead optimization phase. Recently, a new concept, generative design with deep learning, has become popular for de novo design of project relevant analogue sets. We have developed a de novo design technology call

SUBMITTER: Makara GM 

PROVIDER: S-EPMC7883369 | biostudies-literature | 2021 Feb

REPOSITORIES: biostudies-literature