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· publication by Schrödinger author
·High throughput evaluation of macrocyclization strategies for conformer stabilization
Sindhikara, D. and Borrelli, K.
Nature, Scientific Reports , 2018, 8 (6585), doi:10.1038/s41598-018-24766-5View
Small Molecule Drug Discovery
In silico Predicted Glucose-1-phosphate Uridylyltransferase (GalU) Inhibitors Block a Key Pathway Required for Listeria Virulence
Kuenemann, M.A.; Spears, P.A.; Orndorff, P.E., Fourches, D.
Mol. Inf., 2018, 37, 1800004View
Small Molecule Drug Discovery
Cheminformatics Analysis of Dynamic WNK-InhibitorInteractions
Kuenemann, M.A.; Fourches, D.
Mol. Inf., 2018, Article ASAP, DOI: 10.1002/minf.201700138View
Small Molecule Drug Discovery
Bitter or not? BitterPredict, a tool for predicting taste from chemical structure
Dagan-Wiener, A.; Nissim, I.; Ben Abu, N.; Borgonovo, G.; Bassoli, A.; Niv, M.Y.
Scientific Reports, 2017, 7(12074), 12074View
Materials Science
·Acylguanidine Beta Secretase 1 Inhibitors: A Combined Experimental and Free Energy Perturbation Study
Keränen, H.; Pérez-Benit, L.; Ciordia, M.; Delgado, F.; Steinbrecher, T.B.; Oehlrich, D.; van Vlijmen, H.; Trabanco, A.A.; Tresadern, G.
J. Chem. Theory Comput., 2017, 13, 1439-1453View
Small Molecule Drug Discovery
·Investigating Protein–Peptide Interactions Using the Schrödinger Computational Suite
Bhachoo, J.; Beuming, T.
Methods Mol Biol., 2017, 1561, 235-254View
Small Molecule Drug Discovery
Best Practices of Computer-Aided Drug Discovery: Lessons Learned from the Development of a Preclinical Candidate for Prostate Cancer with a New Mechanism of Action
Ban, F.; Dalal, K.; Li, H.; LeBlanc, E.; Rennie, P.S.; Cherkasov, A.
J. Chem. Inf. Model., 2017, 57(5), 1018–1028View
Small Molecule Drug Discovery
Characterizing the Chemical Space of ERK2 Kinase Inhibitors Using Descriptors Computed from Molecular Dynamics Trajectories
Ash, J.; Fourches, D.
J. Chem. Inf. Model., 2017, 57 (6), 1286–1299View
Small Molecule Drug Discovery
Adverse Drug Reactions Triggered by the Common HLA-B*57:01 Variant: A Molecular Docking Study
Van Den Driessche, G.; Fourches, D.
J. Cheminform., 2017, 9 (13), 1-17View
Small Molecule Drug Discovery
·Prospective Evaluation of Free Energy Calculations for the Prioritization of Cathepsin L Inhibitors
Kuhn, B.; Tichy, M.; Wang, L.; Robinson, S.; Martin, R.E.; Kuglstatter, A.; Benz, J.; Giroud, M.; Schirmeister, T.; Abel, R.; Diederich, F.; Hert, J.
J. Med. Chem., 2017, 60 (6), 2485–2497View
Small Molecule Drug Discovery
·Relative Binding Free Energy Calculations Applied to Protein Homology Models
Cappel, D.; Hall, M.L.; Lenselink, E.B.; Beuming, T.; Qi, J.; Bradner, J.; Sherman, W.
J. Chem. Inf. Model., 2016, 56 (12), 2388–2400View
Small Molecule Drug Discovery
·AutoQSAR: An Automated Machine Learning Tool for Best-Practice QSAR Modeling
Dixon, S.L.; Duan, J.; Smith, E.; Von Bargen, C.D.; Sherman, W.; Repasky, M.P.
Future Med. Chem., 2016, 8 (15), 1825-1839View