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Journal of Computer-Aided Molecular Design|March 19, 2024
The AI-driven Drug Design (AIDD) platform: an interactive multi-parameter optimization system integrating molecular evolution with physiologically based pharmacokinetic simulationsJeremy Jones, Robert D Clark, Michael S Lawless, et al.Journal of Computer-Aided Molecular Design|May 30, 2024
User-centric design of a 3D search interface for protein-ligand complexesKonrad Diedrich, Christiane Ehrt, Joel Graef, et al.Journal of Computer-Aided Molecular Design|May 1, 2024
Reactivities of acrylamide warheads toward cysteine targets: a QM/ML approach to covalent inhibitor designAaron D Danilack, Callum J Dickson, Cihan Soylu, et al.Journal of Computer-Aided Molecular Design|October 17, 2023
Artificial intelligence for prediction of biological activities and generation of molecular hits using stereochemical informationTiago O Pereira, Maryam Abbasi, Rita I Oliveira, et al.Journal of Computer-Aided Molecular Design|June 7, 2023
Molecular dynamics simulations reveal the inhibition mechanism of Cdc42 by RhoGDI1Yijing Zhang, Shiyao Chen, Taeyoung Choi, et al.Journal of Computer-Aided Molecular Design|May 29, 2026
Residue‑resolved dynamically averaged interaction analysis of direct factor Xa inhibitors by MD‑FMO combination calculationsRyohei Yoshine, Yoshinori Hirano, Hideo Doi, et al.Journal of Computer-Aided Molecular Design|May 29, 2026
Target-aware molecule SMILES generation using a large language model with retrieval-augmented generation, multi-turn memory, and a predictive modelPiotr Karabowicz, Radosław Charkiewicz, Alicja Charkiewicz, et al.Journal of Computer-Aided Molecular Design|May 13, 2026
A systematic evaluation of protein allosteric site prediction tools with independent datasetsYuanbao Ai, Haixiao Li, Xuemei Huang, et al.Journal of Computer-Aided Molecular Design|May 13, 2026
Halogen-dependent electronic regulation of reactivity and acetylcholinesterase recognition in halomethyl acetates: a predictive DFT-docking frameworkMahmood Dahham Abed Abed, Omar M Saeed Younus Tahhan, Ahmed Muhsin Mohammed Youns Fto, et al.Journal of Computer-Aided Molecular Design|May 25, 2026
Mixed-Solvent MD suite: modular tools for building and analyzing mixed-solvent molecular dynamics systemsQiu Yue, Liu Qing, Xie Jian-WuPageof 263