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· publication by Schrödinger author
·General Theory of Fragment Linking in Molecular Design: Why Fragment Linking Rarely Succeeds and How to Improve Outcomes
Yu, HS.; Modugula, K.; Ichihara, O.; Kramschuster, K.; Keng, S.; Abel, R.; Wang, L.
Small Molecule Drug Discovery
·Advancing Free-Energy Calculations of Metalloenzymes in Drug Discovery via Implementation of LFMM Potentials
Dajnowicz, S.; Ghoreishi, D.; Modugula, K.; Damm, W.; Harder, E.D.; Abel, R.; Wang, L.; Yu, H.S.
Small Molecule Drug Discovery
·Is structure based drug design ready for selectivity optimization?
Albanese, S.K.; Chodera, J.D.; Volkamer, A.; Keng, S.; Abel, R.; Wang, L.
Small Molecule Drug Discovery
Enhancing Water Sampling in Free Energy Calculations with Grand Canonical Monte Carlo
Ross, G.A.; Russell, E.; Deng, Y.; Lu, C.; Harder, E.D.; Abel, R.; Wang, L.;
Small Molecule Drug Discovery
Toward in vivo-relevant hERG safety assessment and mitigation strategies based on relationships between non-equilibrium blocker binding, three-dimensional channel-blocker interactions, dynamic occupancy, dynamic exposure, and cellular arrhythmia
Wan, H.; Selvaggio, G.; Pearlstein, R.A.
Small Molecule Drug Discovery
Novel, Self-Assembling Dimeric Inhibitors of Human β Tryptase
Giardina, S.F.; Werner, D.S.; Pingle, M.; Feinberg, P.B.; Foreman, K.W.; Bergstrom, D.E.; Arnold, L.D.; Barany, F.
Small Molecule Drug Discovery
·Digitalisierung: molekulares Design plattformisieren
Scarbath-Evers, K.; Cappel, D.; Weiser, J.
Small Molecule Drug Discovery
Evaluation of Free Energy Calculations for the Prioritization of Macrocycle Synthesis
Paulsen, J.L.; Yu, H.S.; Sindhikara, D.; Wang, L.; Appleby, T.C.; Villaseñor, A.G.; Schmitz, U.; Shivakumar, D.
Small Molecule Drug Discovery
·Discovery of Potent, Selective, and Orally Bioavailable Inhibitors of USP7 with In Vivo Anti-Tumor Activity
Leger, P.R.; Hu, D.X.; Biannic, B.; Bui, M.; Han, X.; et. al.
Small Molecule Drug Discovery
·A Reliable and Accurate Solution to the Induced Fit Docking Problem for Protein-Ligand Binding
Miller, E.; Murphy, R.; Sindhikara, D.; Borrelli, K.; Grisewood, M.; Ranalli, F.; Dixon, S.; Jerome, S.; Boyles, N.; Day, T.; Ghanakota, P.; Mondal, S.; Rafi, S.B.; Troast, D.M.; Abel, R.; Friesner, R.A.
Small Molecule Drug Discovery
·A Free Energy Perturbation Approach to Estimate the Intrinsic Solubilities of Drug-like Small Molecules
Mondal, S; Tresadern, G.; Greenwood, J.; Kim, B.; Kaus, J.; Wirtala, M.; Steinbrecher, T.; Wang, L.; Masse, C.; Farid, R.; Abel, R.
Small Molecule Drug Discovery
·Impact of Different Automated Binding Pose Generation Approaches on Relative Binding Free Energy Simulations
Cappel, D.; Jerome, S.; Hessler, G.; Matter, H.