Including Tightly-Bound Water Molecules in de Novo Drug Design. Exemplification through the in Silico Generation of Poly(ADP-ribose)polymerase Ligands. - Alfonso T. García-Sosa; Stuart Firth-Clark; Ricardo L. Mancera (J. Chem. Inf. Model., 2005)

Exhaustive de novo Design of Low-Molecular-Weight Fragments Against the ATP-Binding Site of DNA-Gyrase. - Stuart Firth-Clark; Nikolay P. Todorov; Ian L. Alberts; Anthony Williams; Timothy James; Philip M. Dean (J. Chem. Inf. Model., 2006)

Generation and Selection of Novel Estrogen Receptor Ligands Using the De Novo Structure-Based Design Tool, SkelGen. - Stuart Firth-Clark; Henriëtte M. G. Willems; Anthony Williams; William Harris (J. Chem. Inf. Model., 2006)

De Novo Ligand Design to Partially Flexible Active Sites: Application of the ReFlex Algorithm to Carboxypeptidase A, Acetylcholinesterase, and the Estrogen Receptor. - Stuart Firth-Clark; Stewart B. Kirton; Henriëtte M. G. Willems; Anthony Williams (J. Chem. Inf. Model., 2008)

Assessment of Binding Affinity via Alchemical Free-Energy Calculations. - Maximilian Kuhn; Stuart Firth-Clark; Paolo Tosco; Antonia S. J. S. Mey; Mark Mackey; Julien Michel (J. Chem. Inf. Model., 2020)