☆ 4.6 Review

Application advances of deep learning methods for de novo drug design and molecular dynamics simulation

WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE (2022)

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Summary: This work leveraged deep learning and molecular modeling approaches to develop a drug design pipeline that can be useful in cases where there is limited or no availability of target-specific ligand datasets. The pipeline combined transfer learning and reinforcement learning to design new chemical entities with optimized docking scores, demonstrating the potential of the proposed approach to reproduce existing molecules and design molecules with better binding energy.

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