Computational Approaches in Drug Discovery and Design

In this Special Issue, we have collected some research works on drug design using computational methods with respect to drug–target interactions, covering three topics, i.e., the developments of methods including machine learning and transformer-based models, the conformational effects in the target...

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Bibliographic Details

Format:	Online
Language:	English
Published:	MDPI - Multidisciplinary Digital Publishing Institute 2026
Subjects:	Computer-Aided Drug Design Molecular Generative Model Inhibitor Identification Virtual Screening Binding Free Energy Calculation Molecular Dynamics Simulation Docking Scoring Function Machine Learning Transformer-Based Model Experimental Validation thema EDItEUR::M Medicine and Nursing thema EDItEUR::K Economics, Finance, Business and Management::KN Industry and industrial studies::KND Manufacturing industries
Online Access:	ONIX_20260416T142754_9783725867028_31
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