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· publication by Schrödinger author
·Digitalisierung: molekulares Design plattformisieren
Scarbath-Evers, K.; Cappel, D.; Weiser, J.
Small Molecule Drug Discovery
Toward the Rational Design of Sustainable Hair Dyes Using Cheminformatics Approaches: Step 2. Identification of Hair Dye Substance Database Analogs in the Max Weaver Dye Library
Williams, T.N., Van Den Driessche, G.A., Valery, A.R.B., Fourches, D., Freeman, H.S.
Materials Science
·High throughput evaluation of macrocyclization strategies for conformer stabilization
Sindhikara, D. and Borrelli, K.
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.
Small Molecule Drug Discovery
Characterizing the Chemical Space of ERK2 Kinase Inhibitors Using Descriptors Computed from Molecular Dynamics Trajectories
Ash, J.; Fourches, D.
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.
Small Molecule Drug Discovery
Identification of Novel Fluorescent Probes Preventing PrPSc Replication in Prion Diseases
Zaccagnini, L.; Brogi, S.; Brindisi, M.; Gemma, S.; Chemi, G.; Legname, G.; Campiani, G.; Butini, S.
Small Molecule Drug Discovery
Computational Tool for Fast In silico Evaluation of hERG K+ Channel Affinity
Chemi, G.; Gemma S.; Campiani, G.; Brogi, S.; Butini, S.; Brindisi, M.
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.
Small Molecule Drug Discovery
·Automated Protocol for Large-Scale Modeling of Gene Expression Data
Hall, M.L.; Calkins, D.; Sherman, W.B.
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.
Small Molecule Drug Discovery
Discovery and Structure Activity Relationships of a Highly Selective Butyrylcholinesterase Inhibitor by Structure-Based Virtual Screening
Dighe, S.N.; Deora,G.S.; Mora, E.; Nachon, F.; Chan, S.; Parat, M.; Brazzolotto, X.; Ross, B.P.