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Chemical Computing Group

Scholars65
Papers45
Citations0
Related Papers (45)
Publication Date
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DEL2PH4: Predictive 3D Pharmacophores from DNA-Encoded Library Screening Data
errACS Medicinal Chemistry Letters
IF4
err2026-05-01
err0
PREAI
errMiklos Feher; Rebecca J. Swett; Ryan T. Walsh; Erin Davis; Christopher I. Williams
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Penetratin: Structure and Interactions with Lipid Membranes of Various Compositions
errThe Journal of Physical Chemistry B
IF2.9
err2026-04-10
err0
PREAI
errMichael Thompson; An Le; George Saudan; Joel Mitchell; Shahin Sowlati-Hashjin; Matthew D Smith; Mikko Karttunen; Masoud Jelokhani-Niaraki
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Assessment of Nucleobase Protomeric and Tautomeric States in Nucleic Acid Structures for Interaction Analysis and Structure-Based Ligand Design
errJOURNAL OF CHEMICAL INFORMATION AND MODELING
IF5.3
err2024-05-20
err0
PREAI
errKersten, Christian; Archambault, Philippe; Koehler, Luca P.
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Molecular Dynamics of Outer Membrane-Embedded Polysaccharide Secretion Porins Reveals Closed Resting-State Surface Gates Targetable by Virtual Fragment Screening for Drug Hotspot Identification
errACS OMEGA
IF4.3
err2024-03-04
err4
errOAAI
errFranca, Tanos C. C.; Saidi, Fares; Ajamian, Alain; Islam, Salim T.; LaPlante, Steven R.
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errSave
Serendipity in research and development: The promise of putting into place patterns for paying attention
errDRUG DISCOVERY TODAY
IF7.5
err2023-08-01
err0
PREAI
errThompson, David C.; Copeland, Samantha M.
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An information-theoretic approach to basis-set fitting of electron densities and other non-negative functions
errJOURNAL OF COMPUTATIONAL CHEMISTRY
IF4.8
err2023-06-25
err10
errOAAI
errTehrani, Alireza; Anderson, James S. M.; Chakraborty, Debajit; Rodriguez-Hernandez, Juan I.; Thompson, David C.; Verstraelen, Toon; Ayers, Paul W.; Heidar-Zadeh, Farnaz
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Surface patches induce nonspecific binding and phase separation of antibodies
errPROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA
IF9.1
err2023-04-03
err6
errOAAI
errAusserwoeger, Hannes; Krainer, Georg; Welsh, Timothy J.; Thorsteinson, Nels; de Csillery, Ella; Sneideris, Tomas; Schneider, Matthias M.; Egebjerg, Thomas; Invernizzi, Gaetano; Herling, Therese W.; Lorenzen, Nikolai; Knowles, Tuomas P. J.
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AMBER Free Energy Tools: A New Framework for the Design of Optimized Alchemical Transformation Pathways
errJOURNAL OF CHEMICAL THEORY AND COMPUTATION
IF5.5
err2023-01-09
err24
PREAI
errTsai, Hsu-Chun; Lee, Tai-Sung; Ganguly, Abir; Giese, Timothy J.; Ebert, Maximilian C. C. J. C.; Labute, Paul; Merz, Kenneth M., Jr.; York, Darrin M.
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Aloin isoforms (A and B) selectively inhibits proteolytic and deubiquitinating activity of papain like protease (PLpro) of SARS-CoV-2 in vitro
errSCIENTIFIC REPORTS
IF3.9
err2022-02-09
err25
errOAAI
errLewis, Devin S. M.; Ho, Joanna; Wills, Savannah; Kawall, Anasha; Sharma, Avini; Chavada, Krishna; Ebert, Maximilian C. C. J. C.; Evoli, Stefania; Singh, Ajay; Rayalam, Srujana; Mody, Vicky; Taval, Shashidharamurthy
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Monitoring protein conformational changes using fluorescent nanoantennas
errNATURE METHODS
IF32.1
err2021-12-30
err18
errOAAI
errHarroun, Scott G.; Lauzon, Dominic; Ebert, Maximilian C. C. J. C.; Desrosiers, Arnaud; Wang, Xiaomeng; Vallee-Belisle, Alexis
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Functional antibody characterization via direct structural analysis and information-driven protein-protein docking
errPROTEINS-STRUCTURE FUNCTION AND BIOINFORMATICS
IF2.8
err2021-11-25
err5
errOAAI
errDepetris, Rafael S.; Lu, Dan; Polonskaya, Zhanna; Zhang, Zhikai; Luna, Xenia; Tankard, Amari; Kolahi, Pegah; Drummond, Michael; Williams, Chris; Ebert, Maximilian C. C. J. C.; Patel, Jeegar P.; Poyurovsky, Masha, V
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Structure-based charge calculations for predicting isoelectric point, viscosity, clearance, and profiling antibody therapeutics
errMABS
IF7.3
err2021-10-10
err24
errOAAI
errThorsteinson, Nels; Gunn, John R.; Kelly, Kenneth; Long, Will; Labute, Paul
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errSave
Identifying biophysical assays and in silico properties that enrich for slow clearance in clinical-stage therapeutic antibodies
errMABS
IF7.3
err2021-06-11
err32
errOAAI
errGrinshpun, Boris; Thorsteinson, Nels; Pereira, Joao N. S.; Rippmann, Friedrich; Nannemann, David; Sood, Vanita D.; Nanfack, Yves Fomekong
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errSave
Identification of 3-chymotrypsin like protease (3CLPro) inhibitors as potential anti-SARS-CoV-2 agents
errCOMMUNICATIONS BIOLOGY
IF5.1
err2021-01-20
err184
errOAAI
errMody, Vicky; Ho, Joanna; Wills, Savannah; Mawri, Ahmed; Lawson, Latasha; Ebert, Maximilian C. C. J. C.; Fortin, Guillaume M.; Rayalam, Srujana; Taval, Shashidharamurthy
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errSave
Crowdsourcing and open innovation in drug discovery: recent contributions and future directions
errDRUG DISCOVERY TODAY
IF7.5
err2020-12-01
err13
errOAAI
errThompson, David C.; Bentzien, Jorg
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errSave
Beyond affinity: selection of antibody variants with optimal biophysical properties and reduced immunogenicity from mammalian display libraries
errMABS
IF7.3
err2020-10-25
err53
errOAAI
errDyson, Michael R.; Masters, Edward; Pazeraitis, Deividas; Perera, Rajika L.; Syrjanen, Johanna L.; Surade, Sachin; Thorsteinson, Nels; Parthiban, Kothai; Jones, Philip C.; Sattar, Maheen; Wozniak-Knopp, Gordana; Rueker, Florian; Leah, Rachael; McCafferty, John
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Improved Accuracy for Modeling PROTAC-Mediated Ternary Complex Formation and Targeted Protein Degradation via New In Silico Methodologies
errJOURNAL OF CHEMICAL INFORMATION AND MODELING
IF5.3
err2020-09-24
err94
errOAAI
errDrummond, Michael L.; Henry, Andrew; Li, Huifang; Williams, Christopher, I
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errSave
Subcellular distribution and mechanism of action of AL906, a novel and potent EGFR inhibitor rationally designed to be green fluorescent
errINVESTIGATIONAL NEW DRUGS
IF2.7
err2020-07-09
err0
PREAI
errGolabi, Nahid; Larroque, Anne-Laure; Peyrard, Lisa; Williams, Christopher; Jean-Claude, Bertrand J.
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errSave
AutoPH4: An Automated Method for Generating Pharmacophore Models from Protein Binding Pockets
errJOURNAL OF CHEMICAL INFORMATION AND MODELING
IF5.3
err2020-07-08
err17
PREAI
errJiang, Siduo; Feher, Miklos; Williams, Chris; Cole, Brian; Shaw, David E.
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errSave
Use of Extended-Huckel Descriptors for Rapid and Accurate Predictions of Conjugated Torsional Energy Barriers
errJOURNAL OF CHEMICAL INFORMATION AND MODELING
IF5.3
err2020-06-26
err5
PREAI
errWei, Wanlei; Champion, Candide; Barigye, Stephen J.; Liu, Zhaomin; Labute, Paul; Moitessier, Nicolas
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