DataPype: A Fully Automated Unified Software Platform for Computer-Aided Drug Design.

ABSTRACT: With the advent of computer-aided drug design (CADD), traditional physical testing of thousands of molecules has now been replaced by target-focused drug discovery, where potentially bioactive molecules are predicted by computer software before their physical synthesis. However, despite being a significant breakthrough, CADD still faces various limitations and challenges. The increasing availability of data on small molecules has created a need to streamline the sourcing of data from different databases and automate the processing and cleaning of data into a form that can be used by multiple CADD software applications. Several standalone software packages are available to aid the drug designer, each with its own specific application, requiring specialized knowledge and expertise for optima

SUBMITTER: Khan MF 

PROVIDER: S-EPMC10601415 | biostudies-literature | 2023 Oct

REPOSITORIES: biostudies-literature