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Current Computer-Aided Drug Design|May 21, 2026
Augmented Chemical Language Meets Descriptor Space: A Hybrid Deep-learning Pipeline for Predicting Blood-brain Barrier Penetration of Drug-like MoleculesAmit Kumar Bhore, Ananjan Maiti, Najma NaskarCurrent Computer-Aided Drug Design|June 9, 2026
Identification of Potential Compounds from Medicinal Plants using Molecular Docking and Molecular Dynamics Simulation with Special Reference to Autism Spectrum DisorderAnglina Kisku, Paranthaman Subash, Ambresh Nishad, et al.Current Computer-Aided Drug Design|June 9, 2026
Bioactive Compounds and Mechanistic Insights of Chuanxiong Rhizoma and Angelicae Sinensis Radix in Endometriosis Treatment: A Network Pharmacology and Experimental Validation StudyShanshan Gao, Panpan Zhao, Ke Li, et al.Current Computer-Aided Drug Design|March 14, 2026
The Mechanism of Buqi Jianzhong Decoction in Treating Hepatocellular Carcinoma via AI-assisted Network Pharmacology and ExperimentationLong Qian, Zi-Fu Wang, Li He, et al.Current Computer-Aided Drug Design|February 27, 2026
DecoyFinderNetAna: Application of Graph Convolution Neural Networks for Accurate Classification of True Small Molecule Binders from their DecoysAkshat Jha, Shreyansh Suyash, Manjusha Govindh, et al.Current Computer-Aided Drug Design|December 2, 2016
Rational Drug Discovery of HCV Helicase Inhibitor: Improved Docking Accuracy with Multiple Seeding in AutoDock Vina and In Situ MinimizationSee K Lim, Rozana Othman, Rohana Yusof, et al.Current Computer-Aided Drug Design|December 27, 2016
In Silico Design, Synthesis and Bioactivity of N-(2, 4-Dinitrophenyl)-3-oxo- 3-phenyl-N-(aryl) Phenyl Propanamide Derivatives as Breast Cancer InhibitorsMucheli Ramana, Rama Lokhande, Shanta Bhar, et al.Current Computer-Aided Drug Design|April 15, 2014
Public databases of plant natural products for computational drug discoveryChun-Wei TungCurrent Computer-Aided Drug Design|October 18, 2016
Screening of Potential Lead Molecule as Novel MurE Inhibitor: Virtual Screening, Molecular Dynamics and In Vitro StudiesKunal Zaveri, Patnala KiranmayiCurrent Computer-Aided Drug Design|November 30, 2016
Predicting Isoform-specific Binding Selectivities of Benzensulfonamides Using QSAR and 3D-QSARVytautas Raskevicius, Visvaldas KairysPageof 82