Below are recently published papers highlighting applications using Schrödinger software.
- Bembenek SD, Keith JM, Letavic MA, Apodaca R, Barbier AJ, Dvorak L, Aluisioa L, Millera KL, Lovenberga TW, Carruthersa NI. “Lead identification of acetylcholinesterase inhibitors–histamine H3 receptor antagonists from molecular modeling.” Bioorg. Med. Chem. 2008, 16, 2968-2973.
- Cheng J, Zapf J, Takedomi K, Fukushima C, Ogiku T, Zhang S, Yang G, Sakurai N, Barbosa M, Jack R, Xu K. “Combination of virtual screening and high throughput gene profiling for identification of novel liver X receptor modulators.” J. Med. Chem. 2008, 51, 2057-2061.
- Fischmann TO, Hruza A, Duca JS, Ramanathan L, Mayhood T, Windsor WT, Le HV, Guzi TJ, Dwyer MP, Paruch K, Doll RJ, Lees E, Parry D, Seghezzi W, Madison V. “Structure-guided discovery of cyclin-dependent kinase inhibitors.” Biopolymers. 2008, 89, 372-379.
- Jacobsson M, Garedal M, Schultz J, Karlen A. “Identification of Plasmodium falciparum spermidine synthase active site binders through structure-based virtual screening.” J. Med. Chem. 2008, 51, 2777-2786.
- Lawrence SH, Ramirez UD, Tang L, Fazliyez F, Kundrat L, Markham GD, Jaffe EK. ”Shape shifting leads to small-molecule allosteric drug discovery.” Chem. Biol. 2008, 15, 586-596.
- Schmidberger JW, Wilce JA, Weightman AJ, Whisstock JC, Wilce MC. “The crystal structure of DehI reveals a new α-haloacid dehalogenase fold and active-site mechanism.” J. Mol. Biol. 2008, 378, 284-294.
- Shamovsky I, Connolly S, David L, Ivanova S, Nordé B, Springthorpe B, Urbahns K. “Overcoming undesirable hERG potency of chemokine receptor antagonists using baseline lipophilicity relationships.” J. Med. Chem. 2008, 51, 1162-1178.
- Shim J, Choi HS, Pugliese A, Lee S, Chae J, Choi BY, Bode AM, Dong Z. “(-)-Epigallocatechin gallate regulates CD3-mediated T-cell receptor signaling in leukemia through the inhibition of ZAP-70 kinase.” J. Biol. Chem. 2008, Aug 7, M802200200.
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