A Novel Rational PROTACs Design and Validation via AI-Driven Drug Design Approach.

ABSTRACT: The rational design of novel drug candidates presents a formidable challenge in modern drug discovery. Proteolysis-targeting chimeras (PROTACs) drug design is particularly demanding due to their limited crystal structure availability and design of a viable small molecule to bridge the protein of interest (POI) and ubiquitin-protein ligase (E3). An integrated approach that combines superimposition techniques and deep neural networks is demonstrated in this study to leverage the power of deep learning and structural biology to generate structurally diverse molecules with enhanced binding affinities. The superimposition technique ensures the congruence of initial and new protein-ligand pairs, which are evaluated via subsequent comprehensive screening using the root-mean-square deviation (RMSD

SUBMITTER: Chou CL 

PROVIDER: S-EPMC11411543 | biostudies-literature | 2024 Sep

REPOSITORIES: biostudies-literature