Publications
Scientific Area
Topic
- (-) Remove All filter All
- Consumer Packaged Goods Apply Consumer Packaged Goods filter
- Complex Formulations Apply Complex Formulations filter
- Enzyme Engineering Apply Enzyme Engineering filter
- Hit Identification and Virtual Screening Apply Hit Identification and Virtual Screening filter
- Informatics and Team Collaboration Apply Informatics and Team Collaboration filter
- Lead Optimization Apply Lead Optimization 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
- AutoTS Apply AutoTS 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
- e-Pharmacophores Apply e-Pharmacophores filter
- Epik Apply Epik filter
- (-) Remove FEP+ filter FEP+
- 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
- (-) Remove LigPrep filter LigPrep
- LiveDesign® Apply LiveDesign® filter
- Macrocycles Apply Macrocycles filter
- MacroModel Apply MacroModel filter
- Maestro Apply Maestro filter
- (-) Remove Membrane Permeability filter Membrane Permeability
- MS CG Apply MS CG filter
- MS Combi Apply MS Combi filter
- MS Dielectric Apply MS Dielectric filter
- MS Informatics Apply MS Informatics filter
- MS Jaguar Apply MS Jaguar filter
- MS LiveDesign® Apply MS LiveDesign® filter
- MS Maestro Apply MS Maestro filter
- MS Mobility Apply MS Mobility filter
- MS Morph Apply MS Morph filter
- MS Penetrant Loading Apply MS Penetrant Loading filter
- MS Reactivity Apply MS Reactivity filter
- MS Transport Apply MS Transport 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
·FEP Protocol Builder: Optimization of Free Energy Perturbation Protocols Using Active Learning
César de Oliveira, Karl Leswing, Shulu Feng, René Kanters, Robert Abel, and Sathesh Bhat
Small Molecule Drug Discovery
·Enhancing Hit Discovery in Virtual Screening through Absolute Protein–Ligand Binding Free-Energy Calculations
Wei Chen, Di Cui, Steven V. Jerome, Mayako Michino, Eelke B. Lenselink, David J. Huggins, Alexandre Beautrait, Jeremie Vendome, Robert Abel, Richard A. Friesner, and Lingle Wang
Small Molecule Drug Discovery
Scaffold Hopping and Optimization of Small Molecule Soluble Adenyl Cyclase Inhibitors Led by Free Energy Perturbation
Shan Sun, Makoto Fushimi, Thomas Rossetti, Navpreet Kaur, Jacob Ferreira, Michael Miller, Jonathan Quast, Joop van den Heuvel, Clemens Steegborn, Lonny R. Levin, Jochen Buck, Robert W. Myers, Stacia Kargman, Nigel Liverton, Peter T. Meinke, and David J. H
Small Molecule Drug Discovery
·Target-template relationships in protein structure prediction and their effect on the accuracy of thermostability calculations
Muyun Lihan, Dmitry Lupyan, Daniel Oehme
Biologics Drug Discovery
Antibacterial, Antioxidant, and in silico NADPH Oxidase Inhibition Studies of Essential Oils of Lavandula dentata against Foodborne Pathogens
"Youness El Abdali, Ghada Beniaich, Adil M. Mahraz, Abdelfattah El Moussaoui, Yousef A. Bin Jardan, Mohamed Akhazzane, Mohamed Chebaibi, Hiba-Allah Nafdi, Noureddine Eloutassi, Mohammed Bourhia, and Abdelhak Bouia"
Materials Science
·Reliable and Accurate Prediction of Single-Residue pKa Values through Free Energy Perturbation Calculations
Dilek Coskun, Wei Chen, Anthony J. Clark, Chao Lu, Edward D. Harder, Lingle Wang, Richard A. Friesner, and Edward B. Miller
Small Molecule Drug Discovery
Construction of Bio-conjugated nano-vesicles using non-ionic surfactants for targeted drug delivery: A computational supported experimental study
Alireza Poustforoosh, Sanaz Farmarz, Mohammad Hadi Nematollhi, Hassan Hashemipour, Abbas Pardakhty
Materials Science
Drug-Carrier Miscibility in Solid Dispersions of Glibenclamide and a Novel Approach to Enhance Its Solubility Using an Effervescent Agent
Muralidhar Pisay, K. Vijaya Bhaskar, Chetan Hasmukh Mehta, Usha Yogendra Nayak, Kunnatur Balasundara Koteshwara & Srinivas Mutalik
Materials Science
Are Deep Learning Structural Models Sufficiently Accurate for Free-Energy Calculations? Application of FEP+ to AlphaFold2-Predicted Structures
Thijs Beuming, Helena Martín, Anna M. Díaz-Rovira, Lucía Díaz, Victor Guallar, and Soumya S. Ray
Small Molecule Drug Discovery
Structural basis for strychnine activation of human bitter taste receptor TAS2R46
Weixiu Xu, Lijie Wu, Shenhui Liu, Xiao Liu, Xiaoling Cao, Cui Zhou, Jinyi Zhang, You Fu, Yu Guo, Yiran Wu, Qiwen Tan, Ling Wang, Junlin Liu, Longquan Jiang, Zhongbo Fan, Yuan Pei, Jingyi Yu, Jianjun Cheng, Suwen Zhao, Xiaojiang Hao, Zhi-Jie Liu, Tian Hua
Materials Science
·Discovery of a Novel Class of d-Amino Acid Oxidase Inhibitors Using the Schrödinger Computational Platform
Haifeng Tang, et al.
Small Molecule Drug Discovery
·Exploring the Activity Profile of TbrPDEB1 and hPDE4 Inhibitors Using Free Energy Perturbation
Lorena Zara, Francesca Moraca, Jacqueline E. Van Muijlwijk-Koezen, Barbara Zarzycka, Robert Abel, and Iwan J. P. de Esch