Publications
Scientific Area
Topic
- (-) Remove All filter All
- Hit Identification and Virtual Screening Apply Hit Identification and Virtual Screening filter
- Informatics and Team Collaboration Apply Informatics and Team Collaboration filter
- Target Validation and Structural Enablement Apply Target Validation and Structural Enablement filter
Product
- All Apply All filter
- Active Learning Applications Apply Active Learning Applications filter
- AutoQSAR Apply AutoQSAR filter
- BioLuminate® Apply BioLuminate® filter
- Canvas Apply Canvas filter
- CombiGlide Apply CombiGlide filter
- ConfGen Apply ConfGen filter
- Core Hopping Apply Core Hopping filter
- CovDock Apply CovDock filter
- Desmond Apply Desmond filter
- (-) Remove e-Pharmacophores filter e-Pharmacophores
- Epik Apply Epik filter
- FEP+ Apply FEP+ filter
- Field-Based QSAR Apply Field-Based QSAR filter
- Glide Apply Glide filter
- IFD-MD Apply IFD-MD filter
- Induced Fit Apply Induced Fit filter
- Jaguar Apply Jaguar filter
- LigPrep Apply LigPrep filter
- LiveDesign® Apply LiveDesign® filter
- Macrocycles Apply Macrocycles filter
- MacroModel Apply MacroModel filter
- Maestro Apply Maestro filter
- Membrane Permeability Apply Membrane Permeability filter
- MS Combi Apply MS Combi filter
- MS Jaguar Apply MS Jaguar filter
- MS Maestro Apply MS Maestro filter
- OPLS4 Apply OPLS4 filter
- Phase Apply Phase filter
- PIPER Apply PIPER filter
- Prime Apply Prime filter
- PrimeX Apply PrimeX filter
- Protein-Ligand Database (PLDB) Apply Protein-Ligand Database (PLDB) filter
- Protein Preparation Wizard Apply Protein Preparation Wizard filter
- PyMOL Apply PyMOL filter
- QikProp Apply QikProp filter
- QM-Polarized Ligand Docking Apply QM-Polarized Ligand Docking filter
- QSite Apply QSite filter
- Shape Screening Apply Shape Screening filter
- SiteMap Apply SiteMap filter
- WaterMap Apply WaterMap filter
· publication by Schrödinger author
ePharmaLib: A Versatile Library of e-Pharmacophores to Address Small-Molecule (Poly-)Pharmacology
Aurélien F. A. Moumbock, Jianyu Li, Hoai T. T. Tran, Rahel Hinkelmann, Evelyn Lamy, Henning J. Jessen, and Stefan Günther
JCIM, 2022, 61(7), 3659-3666View
Small Molecule Drug Discovery
·Exploring Conformational Search Protocols for Ligand-based Virtual Screening and 3-D QSAR Modeling
Cappel, D.; Dixon, S.L.; Sherman, W.; Duan, J.
J. Comput. Aided Mol. Des., 2015, 29(2), 165-182View
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.
Bioorg. Med. Chem., 2014, 22, 6409-6421View
Small Molecule Drug Discovery
Multiple e-pharmacophore modeling combined with high-throughput virtual screening and docking to identify potential inhibitors of β-Secretase(BACE1)
Palakurti, R.; Sriram, D.; Yogeeswari, P.; Vadrevu, R.
Mol. Inf., 2013, 32, 385-398View
Small Molecule Drug Discovery
E-Pharmacophore mapping and docking studies on Vitamin D receptor (VDR)
Nagamani, S.; Kesavan, C.; Muthusamy, K.
Bioinformation, 2012, 8(15), 705-10View
Small Molecule Drug Discovery
Identification of Novel Human Dipeptidyl Peptidase-IV Inhibitors of Natural Origin (Part II): In Silico Prediction in Antidiabetic Extracts
Guasch, L.; Sala, E.; Ojeda, M.J.; Valls, C.; Bladé, C.
PLoS ONE, 2012, 7(9), e44972. doi:10.1371/journal.pone.0044972View
Small Molecule Drug Discovery
Identification of Novel Human Dipeptidyl Peptidase-IV Inhibitors of Natural Origin (Part I): Virtual Screening and Activity Assay
Guasch, L.; Ojeda, M.J.; González-Abuín, N.; Sala, E.; Cereto-Massagué, A.
PLoS ONE, 2012, 7(9), e44971. doi:10.1371/journal.pone.0044971View
Small Molecule Drug Discovery
Homology modeling, molecular dynamics, e-pharmacophore mapping and docking study of Chikungunya virus nsP2 protease
Singh, Kh.D.; Kirubakaran, P.; Nagarajan, S.; Sakkiah, S.; Muthusamy, K.; Velmurgan, D.; Jeyakanthan, J.
J. Mol. Model., 2012, 18(1), 39-51View
Small Molecule Drug Discovery
A plausible explanation for enhanced bioavailability of P-gp substrates in presence of piperine: simulation for next generation of P-gp inhibitors
Singh, D.V.; Godbole, M.M.; Misra, K.
J. Mol. Model., 2012, 19(1), 227-238View
Small Molecule Drug Discovery
·Energetic analysis of fragment docking and application to structure-based pharmacophore hypothesis generation
Loving, K.; Salam, N.K.; Sherman, W.
J. Comput. Aided Mol. Des., 2009, 23, 541–554View
Small Molecule Drug Discovery
·Novel Method for Generating Structure-Based Pharmacophores Using Energetic Analysis
Salam, N.K.; Nuti, R.; Sherman, W.
J. Chem. Inf. Model., 2009, 49, 2356–2368View
Small Molecule Drug Discovery
·PHASE: A New Engine for Pharmacophore Perception, 3D QSAR Model Development, and 3D Database Screening. 1. Methodology and Preliminary Results
Dixon, S.L.; Smondyrev, A.M.; Knoll, E.H.; Rao, S.N.; Shaw, D.E.; Friesner, R.A.
J. Comput. Aided Mol. Des., 2006, 20, 647-671View