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· publication by Schrödinger author
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.
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.
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.
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.
Small Molecule Drug Discovery
·The Translocation Kinetics of Antibiotics Through Porin OmpC: Insights from Structure-Based Solvation Mapping using WaterMap
Tran, Q.T.; Williams, S.; Farid, R.; Erdemli, G.; Pearlstein, R.
Small Molecule Drug Discovery
·Novel inverse binding mode of indirubin derivatives yields improved selectivity for DYRK kinases
Myrianthopoulos, V.; Kritsanida, M.; Gaboriaud-Kolar, N.; Magiatis, P.; Ferandin, Y.; Durieu, E.; Lozach, O.; Cappel, D.; Soundararajan, M.; Filippakopoulos, P.; Sherman, W.; Knapp, S.; Meijer, L.; Mikros, E.; Skaltsounis, A.L.
Small Molecule Drug Discovery
·Contributions of water transfer energy to protein-ligand association and dissociation barriers: WaterMap analysis of a series of p38α MAP kinase inhibitors
Pearlstein, R.A.; Sherman, W.; Abel, R.
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
Small Molecule Drug Discovery
·Computer-aided drug design of falcipain inhibitors: Virtual screening, structure-activity relationships, hydration site thermodynamics, and reactivity analysis
Shah, F.; Jiri, G.; Legac, J.; Shivakumar, D.; Sherman, W.; Rosenthal, P.J.; Avery, M.
Small Molecule Drug Discovery
Spirocyclic sulfamides as β-secretase 1 (BACE-1) inhibitors for the treatment of Alzheimer's disease: Utilization of structure based drug design, WaterMap, and CNS penetration studies to identify centrally efficacious inhibitors
Brodney, M. A.; Barreiro, G.; Ogilvie, K.; Hajos-Korcsok, E.; Murray, J.; Vajdos, F.; Ambroise, C.; Christoffersen, C.; Fisher, K.; Lanyon, L.; Liu, J.; Nolan, C. E.; Withka, J. M.; Borzilleri, K. A.; Efremov, I.; Oborski, C. E.; Varghese, A.; O'Neill, B
Small Molecule Drug Discovery
·Thermodynamic analysis of water molecules at the surface of proteins and applications to binding site prediction and characterization
Beuming, T.; Che, Y.; Abel, R.; Kim, B.; Shanmugasundaram, V.; Sherman, W.
Small Molecule Drug Discovery
·Mechanism of the hydrophobic effect in the biomolecular recognition of arylsulfonamides by carbonic anhydrase
Snyder. P.W.; Mecinovic, J.; Moustakas, D.; Thomas, S, III.; Harder, M.l.; Mack, E.; Lockett, M.; Héroux, A.; Sherman, W.; Whitesides, G.