Computational functional group mapping for drug discovery Posted on July 19, 2016July 21, 2016 by Kelli Booth
Ribosome-templated azide−alkyne cycloadditions: synthesis of potent macrolide antibiotics by in situ click chemistry Posted on April 20, 2016 by Kelli Booth
Structure-Based Design of N-Substituted 1-Hydroxy-4-sulfamoyl-2-naphthoates as Selective Inhibitors of the Mcl-1 Oncoprotein Posted on April 20, 2016April 20, 2016 by Kelli Booth
Balancing Target Flexibility and Target Denaturation in Computational Fragment-Based Inhibitor Discovery, Journal of Computational Chemistry Posted on September 17, 2015 by adamh
Inclusion of Multiple Fragment Types in the Site Identification by Ligand Competitive Saturation (SILCS) Approach, Journal of Chemical Information and Modeling Posted on September 17, 2015September 17, 2015 by adamh
Site-Specific Fragment Identification Guided by Single-Step Free Energy Perturbation Calculations, Journal of Chemical Theory and Computation Posted on September 17, 2015September 17, 2015 by adamh
The novel BH3 α-helix mimetic JY-1-106 induces apoptosis in a subset of cancer cells (lung cancer, colon cancer and mesothelioma) by disrupting Bcl-xL and Mcl-1 protein-protein interactions with Bak, Molecular Cell Posted on September 17, 2015 by adamh
Site-Identification by Ligand Competitive Saturation (SILCS) assisted pharmacophore modeling, Journal of Computer Aided Molecular Design Posted on September 17, 2015 by adamh
Reproducing Crystal Binding Modes of Ligand Functional Groups using Site-Identification by Ligand Competitive Saturation (SILCS) Simulations, Journal of Chemical Information and Modeling Posted on September 17, 2015 by adamh
Computational Fragment-Based Binding Site Identification by Ligand Competitive Saturation, PLoS Computational Biology Posted on September 12, 2015September 17, 2015 by adamh
