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· publication by Schrödinger author
Thyrotropin-releasing hormone and its receptors--a hypothesis for binding and receptor activation
Engel, S.; Gershengorn, M. C.
Pharmacol. Ther., 2007, 113, 410-419View
Small Molecule Drug Discovery
The site of action of oxazolidinone antibiotics in living bacteria and in human mitochondria
Leach, K.L.; Swaney, S.M.; Colca, J.R.; McDonald, W.G.; Blinn, J.R.; Thomasco, L.M.; Gadwood, R.C.; Shinabarger, D.; Xiong, L.; Mankin, A.S.
Mol. Cell., 2007, 26, 393-402View
Small Molecule Drug Discovery
Synthesis, biological evaluation and molecular modeling studies of N-6-benzyladenosine analogues as potential anti-toxoplasma agents
Kim, Y.A.; Sharon, A.; Chu, C.K.; Rais, R.H.; Al Safarjalani, O.N.; Naguib, F.N.M.; el Kouni, M.H.
Biochem. Pharmacol., 2007, 73, 1558-1572View
Small Molecule Drug Discovery
Identification of Residues Important for Agonist Recognition and Activation in GPR40
Sum, C. S.; Tikhonova, I. G.; Neumann, S.; Engel, S.; Raaka, B. M.; Costanzi, S.; Gershengorn, M.C.
J. Biol. Chem. , 2007, 282, 29248-29255View
Small Molecule Drug Discovery
Minimum structure requirement of immunomodulatory glycolipids for predominant Th2 cytokine induction and the discovery of non-linear phytosphingosine analogs
Toba, T.; Murata, K.; Nakanishi, K.; Takahashi, B.; Takemoto, N.; Akabane, M.; Nakatsuka, T.; Imajo, S.; Yamamura, T.; Miyake, S; Annoura, H.
Bioorg. Med. Chem. Lett., 2007, 17, 2781-2784View
Small Molecule Drug Discovery
Pose prediction accuracy in docking studies and enrichment of actives in the active site of GSK-3β
Gadakar, P.K.; Phukan, S.; Dattatreya, P.; Balaji, V.N.
J. Chem. Inf. Model., 2007, 47, 1446-1459View
Small Molecule Drug Discovery
PIPER: An FFT-based protein docking program with pairwise potentials
Kozakov, D.; Brenke, R.; Comeau, S.R.; Vajda, S.
Proteins, 2006, 65, 392-406View
Biologics Drug Discovery
Predicting Enantioselectivity: Computation as an Efficient "Experimental" Tool for Probing Enantioselectivity
Ragusa, A.; Hayes, J. M.; Light, M. E.; Kilburn, J. D.
Eur. J. Org. Chem., 2006, 16, 3545-3549View
Small Molecule Drug Discovery
Exploration of the conformational space of a polymeric material that inhibits human immunodeficiency virus
Ercanli, T.; Boyd, D.B.
J. Chem. Inf. Model., 2006, 46, 1321-1333View
Materials Science
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
Protein farnesyltransferase: Flexible docking studies on inhibitors using computational modeling
Guida, W.C.; Hamilton, A.D.; Crotty, J.W.; Sebti, S.M.
J. Comput. Aided Mol. Des., 2005, 19, 871-85View
Small Molecule Drug Discovery
AMBER force field implementation of the boronate function to simulate the inhibition of beta-lactamases by alkyl and aryl boronic acids
Tafi, A.; Agamennone, M.; Tortorella, P.; Alcaro, S.; Gallina, C.; Botta, M.
Eur. J. Med. Chem., 2005, 40, 1134-1142View