New Docking, Molecular Dynamics, and QSAR Models to Predict Disruption of Human and Rat Transthyretin Function by Per- and Polyfluoroalkyl Substances (PFAS). [PDF]
Chem Res ToxicolAlmeida NMS +5 more
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QSAR-ME Profiler 2025: A New Software for QSA(P)R Predictions Supported by Structural Analysis. [PDF]
Chem Res ToxicolChirico N +3 more
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In Silico Rational Design of Novel 1,3,4-Oxadiazole Thioether Derivatives for the Discovery of Xanthomonas oryzae Inhibitors. [PDF]
Chem BiodiversZhong J +6 more
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Toxicokinetic-Informed Evidential Learning for Applicability-Domain-Aware QSAR/QSPR Prediction of Environmental Contaminant Toxicity. [PDF]
MoleculesHuang X, Zheng J, Zheng Z, Xu W.
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Discovery of novel acridine based inhibitors of Bruton's tyrosine kinase (BTK) via pharmacophore modeling and machine learning-driven virtual screening followed by molecular dynamic studies. [PDF]
J Comput Aided Mol DesShahin R +6 more
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Cannabis as a source of novel therapeutics: A computational study combining LBDD and structure-based docking/dynamics to identify novel drug-like compounds for colorectal cancer. [PDF]
J Genet Eng BiotechnolKhaddam Allah K +8 more
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Data-Driven Structure-Property Analysis and Rational-Efficient Retrosynthetic Design of 1,2-Dihydronaphtho[2,1‑<i>b</i>]furan Derivatives via Interpretable Machine Learning. [PDF]
ACS OmegaPutra ID +5 more
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Identification of novel PKR inhibitory chemotypes <i>via</i> integrated molecular modelling and machine learning. [PDF]
RSC AdvShakhatreh G, Taha MO, Daoud S.
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Nitroflavone Derivatives Inhibit the Production of Actinorhodin in Streptomyces <i>coelicolor</i>. [PDF]
Curr Issues Mol BiolSlimene S +5 more
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