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Journal of Computer-Aided Molecular Design|October 24, 2025
Identification of hub necroptosis-related targets and discovery of potential natural inhibitors in ulcerative colitis based on bioinformatics and computer-aided drug designJingan Chen, Changwen Feng, Yong Liu, et al.Journal of Computer-Aided Molecular Design|October 24, 2025
Interconversion of the (+)-O-desmethyltramadol to the lowest-energy conformer when coupled to µ-opioid receptor: comprehensive analysis using in silico molecular modelingManuel Velázquez-Ponce, Cesar Alonso Marin-Aranda, Aldo Hiram Tovar-Domínguez, et al.Journal of Computer-Aided Molecular Design|October 24, 2025
In vitro and in silico evaluation of synthesized 4-Anilinoquinazoline derivatives as potential anticancer agentsYusuf Eka Maulana, Ade Danova, Chanat Aonbangkhen, et al.Journal of Computer-Aided Molecular Design|October 24, 2025
Bioactive metabolites from Paeonia lactiflora protect against heat-induced male infertility in Drosophila melanogaster by modulating Vasa: integrating in vivo and computational analysesNguyen Viet Phong, Hyo-Sung Kim, Jong-Won Yoon, et al.Journal of Computer-Aided Molecular Design|October 24, 2025
Computational investigation on the properties of alkoxysilyl-anchored near-infrared porphyrin dyes for application in dye-sensitized solar cellsLiezel Estrella-Pajulas, Dong Hee KimJournal of Computer-Aided Molecular Design|October 6, 2025
AI-driven protein pocket detection through integrating deep Q-networks for structural analysisPrashanth Choppara, Lokesh BommareddyJournal of Computer-Aided Molecular Design|October 7, 2025
Predicting drug-target affinity through triple pre-activated random residual planet convolution coupled attention network and contact mapsM Sudha, B Senthilnayaki, K Padmanaban, et al.Journal of Computer-Aided Molecular Design|June 24, 2020
Distinct binding of cetirizine enantiomers to human serum albumin and the human histamine receptor H1Almudena Perona, M Piedad Ros, Alberto Mills, et al.Journal of Computer-Aided Molecular Design|October 23, 2019
Application of the 3D-RISM-KH molecular solvation theory for DMSO as solventDipankar Roy, Andriy KovalenkoJournal of Computer-Aided Molecular Design|September 22, 2025
A DFT-based investigation of chitin-to-chitosan transition: effects of N-acetylation on structure and reactivityRodolfo Daniel Ávila-AvilésPageof 263