Experimental Designs for Selecting Molecules from Large Chemical Databases. - Richard E. Higgs; Kerry G. Bemis; Ian A. Watson; James H. Wikel (J. Chem. Inf. Comput. Sci., 1997)

ErG: 2D Pharmacophore Descriptions for Scaffold Hopping. - Nikolaus Stiefl; Ian A. Watson; Knut Baumann; Andrea Zaliani (J. Chem. Inf. Model., 2006)

Indirect Similarity Based Methods for Effective Scaffold-Hopping in Chemical Compounds. - Nikil Wale; Ian A. Watson; George Karypis (J. Chem. Inf. Model., 2008)

Comparison of descriptor spaces for chemical compound retrieval and classification. - Nikil Wale; Ian A. Watson; George Karypis (Knowl. Inf. Syst., 2008)

GPU Accelerated Support Vector Machines for Mining High-Throughput Screening Data. - Quan Liao; Ji-Bo Wang; Yue W. Webster; Ian A. Watson (J. Chem. Inf. Model., 2009)

Rationalizing Lead Optimization by Associating Quantitative Relevance with Molecular Structure Modification. - John W. Raymond; Ian A. Watson; Abdelaziz Mahoui (J. Chem. Inf. Model., 2009)

Accelerating Two Algorithms for Large-Scale Compound Selection on GPUs. - Quan Liao; Ji-Bo Wang; Ian A. Watson (J. Chem. Inf. Model., 2011)

Knowledge-Based Strategy to Improve Ligand Pose Prediction Accuracy for Lead Optimization. - Cen Gao; Nels Thorsteinson; Ian A. Watson; Ji-Bo Wang; Michal Vieth (J. Chem. Inf. Model., 2015)

QSAR Model of Unbound Brain-to-Plasma Partition Coefficient, Kp, uu, brain: Incorporating P-glycoprotein Efflux as a Variable. - Elena Dolgikh; Ian A. Watson; Prashant V. Desai; Geri A. Sawada; Stuart Morton; Timothy M. Jones 003; Thomas J. Raub (J. Chem. Inf. Model., 2016)

The Proximal Lilly Collection: Mapping, Exploring and Exploiting Feasible Chemical Space. - Christos A. Nicolaou; Ian A. Watson; Hong Hu; Ji-Bo Wang (J. Chem. Inf. Model., 2016)

A retrosynthetic analysis algorithm implementation. - Ian A. Watson; Ji-Bo Wang; Christos A. Nicolaou (J. Cheminformatics, 2019)

Context Aware Data-Driven Retrosynthetic Analysis. - Christos A. Nicolaou; Ian A. Watson; Mark Lemasters; Thierry Masquelin; Ji-Bo Wang (J. Chem. Inf. Model., 2020)