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· publication by Schrödinger author
Optimization, Pharmacophore Modeling and 3D-QSAR Studies of Sipholanes as Breast Cancer Migration and Proliferation Inhibitors
Foudah, A.I.; Sallam, A.A.; Akl, M.R.; El Sayed, K.A.
Eur. J. Med. Chem., 2014, 73, 310-324View
Small Molecule Drug Discovery
The marine-derived sipholenol A-4-O-3′,4′-dichlorobenzoate inhibits breast cancer growth and motility in vitro and in vivo through the suppression of Brk and FAK signaling
Akl, M.R.; Foudah, A.I.; Ebrahim, H.Y.; Meyer, S.A.; El Sayed, K.A.
Mar. Drugs, 2014, 12(4), 2282-2304View
Small Molecule Drug Discovery
Structure of the Arabidopsis thaliana TOP2 oligopeptidase
Wang, R.; Rajagopalan, K.; Sadre-Bazzaz, K.; Moreau, M.; Klessig, D. F.; Tong, L.
Acta. Crystallogr. F Struct. Biol. Commun., 2014, 70(Pt 5), 555-559View
Small Molecule Drug Discovery
A Structure-Based Model for Predicting Serum Albumin Binding
Lexa, K. W.; Dolghih, E.; Jacobson, M. P.
PLoS ONE, 2014, 9(4), e93323View
Small Molecule Drug Discovery
Discovery of Thienoquinolone Derivatives as Selective and ATP Non-Competitive CDK5/p25 Inhibitors by Structure-Based Virtual Screening
Chatterjee, A.; Cutler, S.J.; Doerksen, R.J.; Khan, I.A.; Williamson, J.S.
Bioorg. Med. Chem., 2014, 22, 6409-6421View
Small Molecule Drug Discovery
·Allosteric Inhibition of the NS2B-NS3 Protease from Dengue Virus
Yildiz, M.; Ghosh, S.; Bell, J. A.; Sherman, W.; Hardy, J. A.
ACS Chem. Biol., 2013, 8(12), 2744-2752View
Small Molecule Drug Discovery
·Boosting virtual screening enrichments with data fusion: Coalescing hits from two-dimensional fingerprints, shape, and docking
Sastry, G.M.; Inakollu, V.S.; Sherman, W
J. Chem. Inf. Model., 2013, 53, 1531-1542View
Small Molecule Drug Discovery
·PrimeX and the Schrödinger computational chemistry suite of programs
Bell, J. A.; Cao, Y.; Gunn, J. R.; Day, T.; Gallicchio, E.; Zhou, Z.; Levy, R.; Farid, R.
International Tables for Crystallography, Volume F: Crystallography of biological macromolecules, 2012, 18, 534-538View
Biologics Drug Discovery
·Significant reduction in errors associated with non-bonded contacts in protein crystal structures: Automated all-atom refinement with PrimeX
Bell, J. A.; Ho, K. L.; Farid, R.
Acta. Crystallogr. D Biol. Crystallogr., 2012, 68(Pt 8), 935-952View
Biologics Drug Discovery
The crystal structure of DehI reveals a new α-haloacid dehalogenase fold and active-site mechanism
Schmidberger, J. W.; Wilce, J. A.; Weightman, A. J.; Whisstock, J. C.; Wilce, M. C.
J. Mol. Biol., 2008, 378, 284-294View
Small Molecule Drug Discovery
Optimization of CAMD techniques 3. Virtual screening enrichment studies: a help or hindrance to tool selection?
Good, A.C; Oprea, T. I.
J. Comput. Aided Mol. Des., 2008, 22, 169-178View
Small Molecule Drug Discovery
Computational Validation of the Importance of Absolute Stereochemistry in Virtual Screening
Brooks, W.; Daniel, K.; Sung, S.; Guida, W.
J. Chem. Inf. Model, 2008, 48, 639-645View