Browse by Journal or other publication

2024

Kravberg, Alexander and Devaurs, Didier and Varava, Anastasiia and Kavraki, Lydia E. and Kragic, Danica (2024) MoleQCage : geometric high-throughput screening for molecular caging prediction. Journal of Chemical Information and Modeling. ISSN 1549-9596

Rianjongdee, Francesco and Palmer, David and Pickett, Stephen D. and Pogány, Peter and Tomkinson, Nicholas C.O. and Green, Darren V.S. (2024) bbSelect : an open-source tool for performing a 3D pharmacophore-driven diverse selection of R-groups. Journal of Chemical Information and Modeling, 64 (12). pp. 4687-4699. ISSN 1549-9596

2023

Conn, Jonathan G. M. and Carter, James W. and Conn, Justin J. A. and Subramanian, Vigneshwari and Baxter, Andrew and Engkvist, Ola and Llinas, Antonio and Ratkova, Ekaterina L. and Pickett, Stephen D. and McDonagh, James L and Palmer, David S. (2023) Blinded predictions and post-hoc analysis of the second solubility challenge data : exploring training data and feature set selection for machine and deep learning models. Journal of Chemical Information and Modeling, 63 (4). pp. 1099-1113. ISSN 1549-9596

2022

Cordina, Robert J. and Smith, Beccy and Tuttle, Tell (2022) Rapid automated quantification of triacylglyceride crystallinity in molecular dynamics simulations. Journal of Chemical Information and Modeling, 62 (22). pp. 5601-5606. ISSN 1549-9596

2020

Subramanian, Vigneshwari and Ratkova, Ekaterina and Palmer, David S. and Engkvist, Ola and Fedorov, Maxim V. and Llinas, Antonio (2020) Multi-solvent models for solvation free energy predictions using 3D-RISM hydration thermodynamic descriptors. Journal of Chemical Information and Modeling, 60 (6). pp. 2977-2988. ISSN 1549-9596

Fusani, Lucia and Palmer, David S. and Somers, Donald O. and Wall, Ian D. (2020) Exploring ligand stability in protein crystal structures using binding pose metadynamics. Journal of Chemical Information and Modeling, 60 (3). pp. 1528-1539. ISSN 1549-9596

Barrera, Maria Cecilia and Jorge, Miguel (2020) A polarization-consistent model for alcohols to predict solvation free energies. Journal of Chemical Information and Modeling, 60 (3). pp. 1352-1367. ISSN 1549-9596

Kravchenko, Oleksandr and Varava, Anastasiia and Pokorny, Florian T. and Devaurs, Didier and Kavraki, Lydia E. and Kragic, Danica (2020) A robotics-inspired screening algorithm for molecular caging prediction. Journal of Chemical Information and Modeling, 60 (3). pp. 1302-1316. ISSN 1549-9596

2018

Ansari, Samiul M. and Palmer, David S. (2018) Comparative molecular field analysis using molecular integral equation theory. Journal of Chemical Information and Modeling. ISSN 1549-9596

2016

McDonagh, James and Palmer, David S. and van Mourik, Tanja and Mitchell, John B.O. (2016) Are the sublimation thermodynamics of organic molecules predictable? Journal of Chemical Information and Modeling. ISSN 1549-9596

2008

Hughes, L. D. and Palmer, D. S. and Nigsch, F. and Mitchell, J. B. (2008) Why are some properties more difficult to predict than others? A study of QSPR models of solubility, melting point, and Log P. Journal of Chemical Information and Modeling, 48 (1). pp. 220-232.

2007

Palmer, D. S. and O'Boyle, N. M. and Glen, R. C. and Mitchell, J. B. (2007) Random forest models to predict aqueous solubility. Journal of Chemical Information and Modeling, 47 (1). pp. 150-158.

2006

Cannon, E. O. and Bender, A. and Palmer, D. S. and Mitchell, J. B. (2006) Chemoinformatics-based classification of prohibited substances employed for doping in sport. Journal of Chemical Information and Modeling, 46 (6). pp. 2369-2380.

2005

Anthony, Nahoum Guillaume Hsuan and Huchet, Guillaume and Johnston, Blair and Parkinson, John and Suckling, Colin and Waigh, Roger and MacKay, Simon (2005) In Silico Footprinting of Ligands Binding to the Minor Groove of DNA. Journal of Chemical Information and Modeling, 45 (6). pp. 1896-1907. ISSN 1549-9596