OpenDock: a pytorch-based open-source framework for protein-ligand docking and modelling.

ABSTRACT:

Motivation

Molecular docking is an invaluable computational tool with broad applications in computer-aided drug design and enzyme engineering. However, current molecular docking tools are typically implemented in languages such as C++ for calculation speed, which lack flexibility and user-friendliness for further development. Moreover, validating the effectiveness of external scoring functions for molecular docking and screening within these frameworks is challenging, and implementing more efficient sampling strategies is not straightforward.

Results

To address these limitations, we have developed an open-source molecular docking framework, OpenDock, based on Python and PyTorch. This framework supports the integration of multiple scoring functions; some can be utilized durin

SUBMITTER: Hu Q 

PROVIDER: S-EPMC11552628 | biostudies-literature | 2024 Nov

REPOSITORIES: biostudies-literature