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Journal of Computer-Aided Molecular Design|April 1, 1988
Forces in molecular recognition: comparison of experimental data and molecular mechanics calculationsJ P Waltho, J G Vinter, A Davis, et al.Journal of Computer-Aided Molecular Design|April 1, 1988
Orientation and structure-building role of the water molecules bound at the contact surface of the dihydrofolate reductase-methotrexate complexP NagyJournal of Computer-Aided Molecular Design|June 24, 2021
SAMPL7 blind challenge: quantum-mechanical prediction of partition coefficients and acid dissociation constants for small drug-like moleculesBasak Koca Fındık, Zeynep Pinar Haslak, Evrim Arslan, et al.Journal of Computer-Aided Molecular Design|December 2, 2022
Computational investigation of functional water molecules in GPCRs bound to G protein or arrestinJiaqi Hu, Xianqiang Sun, Zhengzhong Kang, et al.Journal of Computer-Aided Molecular Design|June 18, 2022
Ligand-based and structure-based studies to develop predictive models for SARS-CoV-2 main protease inhibitors through the 3d-qsar.com portalEleonora Proia, Alessio Ragno, Lorenzo Antonini, et al.Journal of Computer-Aided Molecular Design|July 12, 2022
On the force field optimisation of -lactam cores using the force field ToolkitQiyang Wu, Tianyang Huang, Songyan Xia, et al.Journal of Computer-Aided Molecular Design|May 25, 2019
A benchmark study of loop modeling methods applied to G protein-coupled receptorsLee H Wink, Daniel L Baker, Judith A Cole, et al.Journal of Computer-Aided Molecular Design|May 25, 2019
DP-BINDER: machine learning model for prediction of DNA-binding proteins by fusing evolutionary and physicochemical informationFarman Ali, Saeed Ahmed, Zar Nawab Khan Swati, et al.Journal of Computer-Aided Molecular Design|October 8, 2021
StackHCV: a web-based integrative machine-learning framework for large-scale identification of hepatitis C virus NS5B inhibitorsAijaz Ahmad Malik, Warot Chotpatiwetchkul, Chuleeporn Phanus-Umporn, et al.Journal of Computer-Aided Molecular Design|May 25, 2010
Dependency of ligand free energy landscapes on charge parameters and solvent modelsYuko Okamoto, Toshimasa Tanaka, Hironori KokuboPageof 263