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· publication by Schrödinger author

Investigation into the P3 Binding Domain of m-Calpain Using Photoswitchable Diazo- and Triazene-dipeptide Aldehydes: New Anticataract Agents

Abell, A.D.; Jones, M.A.; Neffe, A.T.; Aitken, S.G.; Cain, T.P.; Payne, R.J.; McNabb, S.B.; Coxon, J.M.; Stuart, B.G.; Pearson, D.; Lee, H.Y.; Morton, J.D.

J. Med. Chem., 2007, 50, 2916-2920View

Small Molecule Drug Discovery

Identification of a putative binding site for 5-alkyl-benzothiadiazides in the AMPA receptor dimer interface

Harpsøe, K.; Varming, T.; Gouliaev, A.H.; Peters, D.; Liljefors, T.

J. Mol. Graph. Model., 2007, 26, 213-225View

Small Molecule Drug Discovery

Small Molecule Inhibitors of the MDM2-p53 Interaction Discovered by Ensemble-Based Receptor Models

Bowman, A.L.; Nikolovska-Coleska, Z.; Zhong, H.; Wang, S.; Carlson, H.A.

J. Am. Chem. Soc., 2007, 129, 12809 -12814View

Small Molecule Drug Discovery

Structural and Molecular Interactions of CCR5 Inhibitors with CCR5

Maeda, K.; Das, D.; Ogata-Aoki, H.; Nakata, H.; Miyakawa, T.; Tojo, Y.; Norman, R.; Takaoka, Y.; Ding, J.; Arnold, G. F.; Arnold, E.; Mitsuya, H.

J. Biol. Chem., 2006, 281, 2688-12698View

Small Molecule Drug Discovery

·New insights about HERG blockade obtained from protein modeling, potential energy mapping, and docking studies

Farid, R.; Day, T.; Friesner, R. A.; Pearlstein, R. A.

Bioorg. & Med. Chem., 2006, 14, 3160-3173View

Small Molecule Drug Discovery

Crystal Structures of Two Bacterial HMG-CoA Lyases suggest a common catalytic mechanism among a family of TIM-Barrel Mettalloenyzmes Cleaving Carbon-Carbon Bonds

Forouhar, F.; Hussain, M.; Farid, R.; Benach, J.; Abashidze, M.; Edstrom, W. C.; Vorobiev, S. M.; Xiao, R.; Acton, T. B.; Fu, Z.; Kim, J. J.; Miziorko, H. M.; Montelione, G. T.; Hunt, J. F.

J. Biol. Chem., 2006, 281, 7533-7545View

Small Molecule Drug Discovery

·Novel Procedure for Modeling Ligand/Receptor Induced Fit Effects

Sherman, W.; Day, T.; Jacobson, M. P.; Friesner, R. A.; Farid, R.

J. Med. Chem., 2006, 49, 534-553View

Small Molecule Drug Discovery

Novel Human Lipoxygenase Inhibitors Discovered Using Virtual Screening with Homology Models

Kenyon, V.; Chorny, I.; Carvajal, W.; Holman, T., Jacobson, M.

J. Med. Chem., 2006, 49, 1356-1363View

Small Molecule Drug Discovery

·Use of an Induced Fit Receptor Structure in Virtual Screening

Sherman, W.; Beard, H. S.; Farid, R.

Chemical Biology & Drug Design, 2006, 67, 83-84View

Small Molecule Drug Discovery

Thermal Equilibrium of High- and Low-Spin Forms of Cytochrome P450-BM3: Repositioning of the Substrate?

Jovanovic, T.; Farid, R.; Friesner, R. A.; McDermott, A. E.

J. Am. Chem. Soc., 2005, 127, 13548-13552View

Small Molecule Drug Discovery

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