A state-aware functional classifier (SAFC) is developed that integrates molecular dynamics derived receptor ensembles, ensemble docking and protein ligand interaction graphs that provides dynamics-aware functional activity rankings for generated molecules that were partly complementary to docking, drug-likeness and synthetic accessibility scores.
This chapter presents the perspective of computational chemists at Sygnature Discovery on the growing need to integrate quantum mechanics (QM) with artificial intelligence (AI) to improve the efficiency and effectiveness of modern drug design.
Alexander Heifetz, Girinath G. Pillai, M. Quareshy et al.· Methods in molecular biology· 0 citations
Atomica is presented, a web-based engineering-intelligence platform designed to integrate AI-driven molecular generation with reproducible cheminformatics validation and bioactivity-context retrieval in a single workflow that bridges algorithmic molecular generation and applied, collaboration-ready drug-discovery workf...
This review emphasizes the influence of new AI platforms like AlphaFold3, molecular interactions are structurally optimized (MISATO), and ZairaChem on the discovery of oncology drugs and examines how AI reconciles chemical design with pharmacological feasibility.
Mohsin Ali, Muhammad Ali Tajwar, Farid Ahmed et al.· Medicinal research reviews (...· 0 citations
MolecularCanvas is an interactive system that enables users to iteratively construct an optimization context by integrating high-level goals, structure-level annotations, property constraints, and reference-based preferences that guides the generation of candidate molecules across diverse molecular structures.
Haoyu Dong, Rui Sheng, Shu-Hao Zhang et al.· 0 citations
This survey provides a comprehensive review of over 100 methods in 3D structure-based drug design (SBDD) and molecular optimisation, and proposes a unified taxonomy covering four primary generative paradigms: autoregressive models, diffusion models, flow matching, and Bayesian Flow Networks.
This chapter describes a structure-based computational approach to perform high-throughput ligand screens of chemical libraries using open-source software programs and illustrates this workflow with the enzymatic molecular target NAD(P)H:quinone oxidoreductase1 (NQO1), which is overexpressed in a number of human solid...
Audrey G. Fikes, Melissa C. Srougi· Methods in molecular biology· 0 citations
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