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Journal of Computer-Aided Molecular Design|April 21, 2023
TargIDe: a machine-learning workflow for target identification of molecules with antibiofilm activity against Pseudomonas aeruginosaJoão Carneiro, Rita P Magalhães, Victor M de la Oliva Roque, et al.Journal of Computer-Aided Molecular Design|February 4, 2026
Comparing massively-multitask regression algorithms for drug discoveryEric J Martin, Xiang-Wei Zhu, Patrick Riley, et al.Journal of Computer-Aided Molecular Design|January 6, 2026
Identification of circadian rhythm-associated genes and therapeutic targets in myopia with dynamics simulation: a multiomics study using machine learning algorithms and Mendelian randomizationJiahao Niu, Jia Lin, Xianmei Zhou, et al.Journal of Computer-Aided Molecular Design|December 29, 2025
Unveiling structural dynamics and allosteric vulnerabilities in Klebsiella pneumoniae KPHS_11890: an integrated DRKG-MD studyZhenghua Jiang, Mengqi Huang, Yemei Bu, et al.Journal of Computer-Aided Molecular Design|February 28, 2023
Inhibition mechanism of MRTX1133 on KRASG12D: a molecular dynamics simulation and Markov state model studyFanglin Liang, Zhengzhong Kang, Xianqiang Sun, et al.Journal of Computer-Aided Molecular Design|November 20, 2022
Examining unsupervised ensemble learning using spectroscopy data of organic compoundsKedan He, Djenerly G MassenaJournal of Computer-Aided Molecular Design|December 12, 2025
Medt5-bi: bidirectional translation between drug indications and molecular structures using a chemically-aware transformerSoham Pahari, M SrinivasJournal of Computer-Aided Molecular Design|December 8, 2025
Molecular simulation-based 3D structural construction of olfactory receptor with agonist bindingTakumi Hirao, Yusuke Ihara, Chiori Ijichi, et al.Journal of Computer-Aided Molecular Design|September 14, 2012
The receptor-dependent LQTA-QSAR: application to a set of trypanothione reductase inhibitorsEuzébio G Barbosa, Kerly Fernanda M Pasqualoto, Márcia M C FerreiraJournal of Computer-Aided Molecular Design|September 14, 2012
Systematic assessment of scaffold distances in ChEMBL: prioritization of compound data sets for scaffold hopping analysis in virtual screeningRuifang Li, Jürgen BajorathPageof 264