G. Morris

发表

Automated docking to multiple target structures: Incorporation of protein mobility and structural water heterogeneity in AutoDock

D. Goodsell, M. Sanner, A. Olson, 2002, Proteins.

Computational Coevolution of Antiviral Drug Resistance

David S. Goodsell, Arthur J. Olson, Garrett M. Morris, 1997, Artificial Life.

Coevolutionary analysis of resistance-evading peptidomimetic inhibitors of HIV-1 protease.

Christopher D. Rosin, C. Rosin, R. Belew, 1999, Proceedings of the National Academy of Sciences of the United States of America.

Automated docking using a Lamarckian genetic algorithm and an empirical binding free energy function

David S. Goodsell, Arthur J. Olson, William E. Hart, 1998 .

Molecular docking.

G. Morris, M. Lim-Wilby, 2008, Methods in molecular biology.

Open Science Discovery of Potent Non-Covalent SARS-CoV-2 Main Protease Inhibitors

Vincent A. Voelz, Matthew F. D. Hurley, R. Glen, 2020, bioRxiv.

Rapid and Accurate Prediction and Scoring of Water Molecules in Protein Binding Sites

Gregory A Ross, Gregory A. Ross, G. Morris, 2012, PloS one.

Learning from the ligand: using ligand-based features to improve binding affinity prediction

C. Deane, G. Morris, F. Boyles, 2019, Bioinform..

Crystal Structure of a Neutralizing Human IgG Against HIV-1: A Template for Vaccine Design

Garrett M. Morris, Robyn L. Stanfield, Paul W. H. I. Parren, 2001, Science.

Improved Evolutionary Hybrids for Flexible Ligand Docking in Autodock

William E. Hart, Garrett M. Morris, Richard K. Belew, 2000 .

Exploration of Piperidinols as Potential Antitubercular Agents

P. Finn, G. Morris, A. Russell, 2014, Molecules.

Understanding Conformational Entropy in Small Molecules.

G. Morris, Lucian Chan, G. Hutchison, 2021, Journal of chemical theory and computation.

Crystal structure of an intact human IgG: antibody asymmetry, flexibility, and a guide for HIV-1 vaccine design.

D. Burton, P. Parren, R. Dwek, 2003, Advances in experimental medicine and biology.

Grid-Based Hydrogen Bond Potentials with Improved Directionality

David S. Goodsell, Arthur J. Olson, Ruth Huey, 2004 .

Structural Basis for Distinctions between Substrate and Inhibitor Specificities for Feline Immunodeficiency Virus and Human Immunodeficiency Virus Proteases

Arthur J. Olson, Garrett M. Morris, Zachary Q. Beck, 2003, Journal of Virology.

Crystal structures of the inactive D30N mutant of feline immunodeficiency virus protease complexed with a substrate and an inhibitor.

A. Wlodawer, A. Olson, G. Morris, 1997, Biochemistry.

SuCOS is Better than RMSD for Evaluating Fragment Elaboration and Docking Poses

G. Morris, M. Bodkin, F. von Delft, 2019 .

Coevolution and subsite decomposition for the design of resistance-evading HIV-1 protease inhibitors.

Christopher D. Rosin, C. Rosin, W. L. Walker, 1999, Journal of molecular biology.

A dynamic model of HIV integrase inhibition and drug resistance.

Garrett M Morris, J Andrew McCammon, Stefano Forli, 2010, Journal of molecular biology.

Conformational changes in nitric oxide synthases induced by chlorzoxazone and nitroindazoles: crystallographic and computational analyses of inhibitor potency.

Garrett M Morris, John A Tainer, Arthur J Olson, 2002, Biochemistry.

Bibliography of theoretical calculations in molecular pharmacology

G. Morris, N. Stedman, P. J. Atkinson, 1988 .

Functional proteomic and structural insights into molecular recognition in the nitrilase family enzymes.

R. Stevens, A. Olson, G. Morris, 2008, Biochemistry.

Mechanistic and structural requirements for active site labeling of phosphoglycerate mutase by spiroepoxides.

A. Olson, G. Morris, B. Cravatt, 2007, Molecular bioSystems.

Understanding Ring Puckering in Small Molecules and Cyclic Peptides

Garrett M. Morris, Geoffrey R. Hutchison, Lucian Chan, 2020, J. Chem. Inf. Model..

Understanding Conformational Entropy in Small Molecules.

G. Morris, Lucian Chan, G. Hutchison, 2020, Journal of chemical theory and computation.

Understanding Ring Puckering in Small Molecules and Cyclic Peptides

G. Morris, Lucian Chan, G. Hutchison, 2020, J. Chem. Inf. Model..

Identification of Histone Peptide Binding Specificity and Small-Molecule Ligands for the TRIM33α and TRIM33β Bromodomains

S. Knapp, G. Morris, P. Biggin, 2022, ACS chemical biology.

Model of the alphaLbeta2 integrin I-domain/ICAM-1 DI interface suggests that subtle changes in loop orientation determine ligand specificity.

M. Sanner, A. Olson, G. Morris, 2002, Proteins.

Mapping of the CXCR4 Binding Site within Variable Region 3 of the Feline Immunodeficiency Virus Surface Glycoprotein

C. K. Grant, G. Morris, J. Elder, 2008, Journal of Virology.

Mapping of the CXCR4 Binding Site within Variable Region 3 of the Feline Immunodeﬁciency Virus Surface Glycoprotein (cid:1)

C. K. Grant, G. Morris, J. Elder, 2008 .

AutoDock4 and AutoDockTools4: Automated docking with selective receptor flexibility

David S. Goodsell, Michel F. Sanner, Arthur J. Olson, 2009, J. Comput. Chem..

Design and synthesis of broad-based mono- and bi- cyclic inhibitors of FIV and HIV proteases.

A. Olson, G. Morris, Chi‐Huey Wong, 2003, Bioorganic & medicinal chemistry.

Automated docking using a Lamarckian genetic algorithm and an empirical binding free energy function

David S. Goodsell, Arthur J. Olson, William E. Hart, 1998, J. Comput. Chem..

Automated docking of flexible ligands: Applications of autodock

D S Goodsell, A J Olson, G M Morris, 1996, Journal of molecular recognition : JMR.

Automated Docking with Protein Flexibility in the Design of Femtomolar "Click Chemistry" Inhibitors of Acetylcholinesterase

Arthur J. Olson, Garrett M. Morris, Palmer Taylor, 2013, J. Chem. Inf. Model..

A semiempirical free energy force field with charge‐based desolvation

David S. Goodsell, Arthur J. Olson, Ruth Huey, 2007, J. Comput. Chem..

of the Feline Immunodeficiency Virus Surface Glycoprotein 2 3

C. K. Grant, G. Morris, J. Elder, 2008 .

Structural mapping of CD134 residues critical for interaction with feline immunodeficiency virus

A. Olson, G. Morris, U. Chatterji, 2005, Nature Structural &Molecular Biology.

Active site binding modes of curcumin in HIV-1 protease and integrase.

A. Olson, G. Morris, O. Vajragupta, 2005, Bioorganic & medicinal chemistry letters.

Using AutoDock for Ligand‐Receptor Docking

Garrett M Morris, Ruth Huey, Arthur J Olson, 2008, Current protocols in bioinformatics.

Understanding the genetics of viral drug resistance by integrating clinical data and mining of the scientific literature

G. Morris, Raul Rodriguez-Esteban, S. Scharf, 2021, Scientific Reports.

Distributed automated docking of flexible ligands to proteins: Parallel applications of AutoDock 2.4

David S. Goodsell, Arthur J. Olson, Ruth Huey, 1996, J. Comput. Aided Mol. Des..

The prospects of quantum computing in computational molecular biology

Charlotte M. Deane, Garrett M. Morris, Carlos Outeiral, 2020, WIREs Computational Molecular Science.

Protein-Ligand Interaction Graphs: Learning from Ligand-Shaped 3D Interaction Graphs to Improve Binding Affinity Prediction

C. Deane, G. Morris, Dominik Klein, 2022, bioRxiv.

Electron transport in cytochromes P-450 by covalent switching

G. Morris, W. Richards, J. Baldwin, 1991, Proceedings of the Royal Society of London. Series B: Biological Sciences.

Target flexibility: an emerging consideration in drug discovery and design.

Holger Gohlke, Garrett M Morris, Francesca Fanelli, 2008, Journal of medicinal chemistry.

Comparison of ultra‐fast 2D and 3D ligand and target descriptors for side effect prediction and network analysis in polypharmacology

Garrett M Morris, Paul W Finn, Antonio Morreale, 2013, British journal of pharmacology.

Structural studies of FIV and HIV‐1 proteases complexed with an efficient inhibitor of FIV protease

A. Wlodawer, A. Olson, G. Morris, 2000, Proteins.

Automated Docking of Flexible Ligands to Flexible Receptors

David S. Goodsell, Arthur J. Olson, William E. Hart, 2010 .

Characterization of the SARS-CoV-2 ExoN (nsp14ExoN–nsp10) complex: implications for its role in viral genome stability and inhibitor identification

G. Morris, O. Gileadi, P. McHugh, 2020, bioRxiv.

Defining HIV-1 protease substrate selectivity.

Garrett M Morris, Zachary Q. Beck, John H Elder, 2002, Current drug targets. Infectious disorders.

Mining for medicines – in silico

Garrett M. Morris, G. Morris, 2001 .

Structural insights into the mechanisms of drug resistance in HIV-1 protease NL4-3.

G. Morris, B. Torbett, C. Stout, 2006, Journal of molecular biology.

The matching of protein sequences using color intrasequence homology displays

Garrett M. Morris, G. Morris, 1988 .

Viral Evolution in Response to the Broad-Based Retroviral Protease Inhibitor TL-3

Arthur J. Olson, Douglas D. Richman, Garrett Morris, 2001, Journal of Virology.

Molecular Determinants of Binding to the Plasmodium Subtilisin-like Protease 1

Garrett M. Morris, Simone Fulle, Paul W. Finn, 2013, J. Chem. Inf. Model..

Learning from Docked Ligands: Ligand-Based Features Rescue Structure-Based Scoring Functions When Trained on Docked Poses

Charlotte M. Deane, Garrett M. Morris, F Boyles, 2021, J. Chem. Inf. Model..

Learning protein-ligand binding affinity with atomic environment vectors

G. Morris, P. Biggin, M. Bodkin, 2020, Journal of Cheminformatics.

Recognition templates for predicting adenylate-binding sites in proteins.

A J Olson, G M Morris, A. Olson, 2001, Journal of molecular biology.

Seeing our way to drug design

Garrett M. Morris, Arthur J. Olson, A. Olson, 1993 .

Investigating the potential for a limited quantum speedup on protein lattice problems

C. Deane, G. Morris, Jiye Shi, 2020, New Journal of Physics.

Protein‐Ligand Docking

David S. Goodsell, Garrett M. Morris, Arthur J. Olson, 2000 .

Development of a New Type of Protease Inhibitors, Efficacious against FIV and HIV Variants

Arthur J. Olson, Garrett M. Morris, Van-Duc Le, 1999 .

Molecular analysis of the feline immunodeficiency virus protease: generation of a novel form of the protease by autoproteolysis and construction of cleavage-resistant proteases

A. Olson, G. Morris, S. Kent, 1997, Journal of virology.

Freely Available Conformer Generation Methods: How Good Are They?

Charlotte M. Deane, Garrett M. Morris, Jean-Paul Ebejer, 2012, J. Chem. Inf. Model..

One Size Does Not Fit All: The Limits of Structure-Based Models in Drug Discovery

Garrett M. Morris, Philip C. Biggin, Gregory A. Ross, 2013, Journal of chemical theory and computation.

Open Science Discovery of Potent Non-Covalent SARS-CoV-2 Main Protease Inhibitors

David D. L. Minh, Vincent A. Voelz, Matthew F. D. Hurley, 2023, bioRxiv.

Discovery of SARS-CoV-2 Mpro peptide inhibitors from modelling substrate and ligand binding

Helen M. Deeks, Rebecca K. Walters, Rebecca M. Twidale, 2021, bioRxiv.

ElectroShape: fast molecular similarity calculations incorporating shape, chirality and electrostatics

Raman Sharma, Richard I. Cooper, W. Graham Richards, 2010, J. Comput. Aided Mol. Des..

Ligity: A Non-Superpositional, Knowledge-Based Approach to Virtual Screening

Garrett M Morris, Wing Ki Wong, Paul W Finn, 2019, J. Chem. Inf. Model..

Bayesian optimization for conformer generation

Garrett M Morris, Lucian Chan, Geoffrey R Hutchison, 2018, Journal of Cheminformatics.

Automated docking of ligands to an artificial active site: augmenting crystallographic analysis with computer modeling

David S. Goodsell, Arthur J. Olson, Garrett M. Morris, 2003, J. Comput. Aided Mol. Des..

Assessing the role of polarization in docking.

Garrett M Morris, Christopher J R Illingworth, Christopher A Reynolds, 2008, The journal of physical chemistry. A.

Alteration of Substrate and Inhibitor Specificity of Feline Immunodeficiency Virus Protease

Arthur J. Olson, Garrett M. Morris, Van-Duc Le, 2000, Journal of Virology.

Investigating the potential for a limited quantum speedup on protein lattice problems

Jiye Shi, Garrett M Morris, Simon C Benjamin, 2020, New Journal of Physics.

BOKEI: Bayesian optimization using knowledge of correlated torsions and expected improvement for conformer generation.

G. Morris, Lucian Chan, G. Hutchison, 2019, Physical chemistry chemical physics : PCCP.

Understanding the Structural Requirements for Activators of the Kef Bacterial Potassium Efflux System

G. Morris, I. Booth, T. Rasmussen, 2014, Biochemistry.

Improving the accuracy of ultrafast ligand-based screening: incorporating lipophilicity into ElectroShape as an extra dimension

W. Graham Richards, Garrett M. Morris, Paul W. Finn, 2011, J. Comput. Aided Mol. Des..

Drug Discovery under Covariate Shift with Domain-Informed Prior Distributions over Functions

Tim G. J. Rudner, Y. Teh, C. Deane, 2023, ICML.

Molecular Docking

Cinque S. Soto, G. Morris, M. Lim-Wilby, 2018 .

Assessment of a probabilistic framework for combining structure- and ligand-based virtual screening

Garrett M. Morris, Simone Fulle, Paul W. Finn, 2012, Journal of Cheminformatics.

The emerging role of cloud computing in molecular modelling.

Garrett M Morris, Paul W Finn, Simone Fulle, 2013, Journal of molecular graphics & modelling.

Evolutionary analysis of HIV‐1 protease inhibitors: Methods for design of inhibitors that evade resistance

Garrett M Morris, David S Goodsell, Michel F Sanner, 2002, Proteins.

Exploring QSAR models for activity-cliff prediction

R. Lambiotte, Markus Dablander, G. Morris, 2023, Journal of Cheminformatics.

Gunn source integrated with microstrip patch

Robert J. Thomas, D. L. Fudge, Garrett M. Morris, 1985 .

Garrett M. Morris, Paul W. Finn, P. Finn, 2013 .

PoseBusters: AI-based docking methods fail to generate physically valid poses or generalise to novel sequences

C. Deane, G. Morris, Martin Buttenschoen, 2023, Chemical science.

Assessing the role of polarization in docking.

Christopher J. R. Illingworth, G. Morris, C. Snell, 2008, The journal of physical chemistry. A.

Model of the αLβ2 integrin I‐domain/ICAM‐1 DI interface suggests that subtle changes in loop orientation determine ligand specificity

M. Sanner, A. Olson, G. Morris, 2002 .