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· publication by Schrödinger author

·Predicting Binding Affinities for GPCR Ligands Using Free-Energy Perturbation

Lenselink, E.B.; Louvel, J.; Forti, A.F.; van Veldhoven, J.P.D.; de Vries, H.; Mulder-Krieger, T.; McRobb, F.M.; Negri, A.; Goose, J.; Abel, R.; van Vlijmen, H.W.T.; Wang, L.; Harder, E.; Sherman, W.; IJzerman, A.P.; Beuming, T.

ACS Omega, 2016, 1, 293-304View

Small Molecule Drug Discovery

·Interactions Between Hofmeister Anions and the Binding Pocket of a Protein

Fox J.M.; Kang K.; Sherman W.; Héroux A.; Sastry G.M.; Baghbanzadeh M.; Lockett .M.R.; and Whitesides G.M.

J. Am. Chem. Soc., 2015, 137 (11), 3859–3866View

Small Molecule Drug Discovery

·Optimization of Potent DFG-in Inhibitors of Platelet Derived Growth Factor Receptorβ (PDGF-Rβ) Guided by Water Thermodynamics

Horbert, R.; Pinchuk, B.; Johannes, E.; Schlosser, J.; Schmidt, D.; Cappel, D.; Totzke, F.; Schächtele, C.; Peifer, C.

J. Med. Chem., 2015, 58(1), 170–182View

Small Molecule Drug Discovery

·Chemical Basis for the Recognition of Trimethyllysine by Epigenetic Reader Proteins

Kamps, J.J.A.G.; Huang, J.; Poater, J.; Xu, C.; Pieters, B.J.G.E.; Dong, A.; Min, M.; Sherman, W.; Beuming, T.; Bickelhaupt, F.M.; Li, H.; Mecinović, J.

Nat. Commun., 2015, 6, doi:10.1038/ncomms9911View

Small Molecule Drug Discovery

·Synthesis, biological evaluation, hydration site thermodynamics, and chemical reactivity analysis of α-keto substituted peptidomimetics for the inhibition of Plasmodium falciparum

Weldon, D.J.; Shah, F; Chittiboyina, A.G.; Sheri, A.; Chada, R.R.; Gut, J.; Rosenthal, P.J.; Shivakumar, D.; Sherman, W.; Desai, P.; Jung, J.C.; Avery, M.A.

Bioorg. Med. Chem. Lett., 2014, 24(5), 1274-1279View

Small Molecule Drug Discovery

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

·A Computational Approach to Enzyme Design: Predicting ω-Aminotransferase Catalytic Activity Using Docking and MM-GBSA Scoring

Sirin, S.; Kumar, R.; Martinez, C.; Karmilowicz, M.J.; Ghosh, P.; Abramov, Y.A.; Martin, V.; Sherman, W.

J. Chem. Inf. Model., 2014, 54(8), 2334-2346View

Biologics Drug Discovery

·Mechanistic and Computational Studies of the Reductive Half-Reaction of Tyrosine to Phenylalanine Active Site Variants of d-Arginine Dehydrogenase

Gannavaram, S.; Sirin, S.; Sherman, W.; Gadda, G.

Biochemistry, 2014, 53(41), 6574-6583View

Biologics 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

·The Binding of Benzoarylsulfonamide Ligands to Human Carbonic Anhydrase is Insensitive to Formal Fluorination of the Ligand

Lockett M.R.; Lange H.; Breiten B.; Heroux A.; Sherman W.; Rappoport D.; Yau P.O.; Snyder P.W.; Whitesides G.M.

Angew. Chem. Int. Ed., 2013, 52(30), 7714-7717View

Small Molecule Drug Discovery

·Water Networks Contribute to Enthalpy/Entropy Compensation in Protein–Ligand Binding

Breiten, B.; Lockett, M.R.; Sherman, W.; Fujita, S.; Al-Sayah, M.; Lange, H.; Bowers, C.M.; Heroux∥, A.; Krilov, G.; Whitesides, G.M.

J. Am. Chem. Soc., , 2013, 135(41), 15579–15584View

Small Molecule Drug Discovery

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