List of works - Garrett M. Morris

A dynamic model of HIV integrase inhibition and drug resistance

scientific article

A semiempirical free energy force field with charge-based desolvation

scientific article (publication date: 30 April 2007)

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

scientific article published in July 2005

Alteration of substrate and inhibitor specificity of feline immunodeficiency virus protease.

scientific article

Assessing the role of polarization in docking.

scientific article

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

scientific article

AutoDock4 and AutoDockTools4: Automated docking with selective receptor flexibility

scientific article (publication date: December 2009)

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

article

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

scientific article published in January 2002

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

Automated docking with protein flexibility in the design of femtomolar "click chemistry" inhibitors of acetylcholinesterase

scientific article published on 29 March 2013

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

scientific article published on 01 March 2020

Bayesian optimization for conformer generation

scientific article published on 21 May 2019

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

scientific article

Computational coevolution of antiviral drug resistance

scientific article published in January 1998

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

scientific article

Crystal structure of a neutralizing human IGG against HIV-1: a template for vaccine design

scientific article

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

scientific article published on January 2003

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

scientific article

Defining HIV-1 protease substrate selectivity

scientific article

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

scientific article published in May 2003

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

article

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

scientific article published on 01 August 1996

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

scientific article published on 08 July 2010

Electron transport in cytochromes P-450 by covalent switching

scientific article published in 1991

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

scientific article

Freely available conformer generation methods: how good are they?

scientific article published on 19 April 2012

Functional Proteomic and Structural Insights into Molecular Recognition in the Nitrilase Family Enzymes † ‡

scientific article

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

article by M. Stuart Armstrong et al published August 2011 in Journal of Computer - Aided Molecular Design

It is theoretically possible to avoid misfolding into non-covalent lasso entanglements using small molecule drugs

scientific article published on 12 March 2024

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

scientific article published on 01 February 2020

Learning protein-ligand binding affinity with atomic environment vectors

scientific article published on 14 August 2021

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

scientific article published on 04 June 2019

Mapping of the CXCR4 binding site within variable region 3 of the feline immunodeficiency virus surface glycoprotein.

scientific article published on 2 July 2008

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

scientific article

Mining for medicines – in silico

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

scientific article published on August 2002

Molecular Docking

article from 2008

Molecular determinants of binding to the Plasmodium subtilisin-like protease 1.

scientific article published on 4 March 2013

Molecular modelling of the sterol C-14 demethylase of Saccharomyces cerevisiae

scientific article published on 01 August 1991

Molecular similarity including chirality

scientific article published on 16 September 2009

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

scientific article published on 5 August 2013

Packaging HIV virion components through dynamic equilibria of a human tRNA synthetase

scientific article

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

scientific article published in January 2024

Rapid and accurate prediction and scoring of water molecules in protein binding sites

scientific article

Seeing our way to drug design

article

Structural Insights into the Mechanisms of Drug Resistance in HIV-1 Protease NL4-3

article

Structural basis for distinctions between substrate and inhibitor specificities for feline immunodeficiency virus and human immunodeficiency virus proteases

scientific article

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

scientific article published on 12 December 2004

Target flexibility: an emerging consideration in drug discovery and design

scientific article published on 12 September 2008

The active site of cytochrome P-450 nifedipine oxidase: a model-building study

article

The emerging role of cloud computing in molecular modelling

scientific article published on 17 June 2013

The matching of protein sequences using color intrasequence homology displays

article by Garrett M. Morris published September 1988 in Journal of molecular graphics

Understanding Conformational Entropy in Small Molecules

scientific article published on 24 March 2021

Understanding the structural requirements for activators of the Kef bacterial potassium efflux system.

scientific article

Using AutoDock for ligand-receptor docking

scientific article

List of works by Garrett M. Morris

A dynamic model of HIV integrase inhibition and drug resistance

A semiempirical free energy force field with charge-based desolvation

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

Alteration of substrate and inhibitor specificity of feline immunodeficiency virus protease.

Assessing the role of polarization in docking.

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

AutoDock4 and AutoDockTools4: Automated docking with selective receptor flexibility

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

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

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

Automated docking with protein flexibility in the design of femtomolar "click chemistry" inhibitors of acetylcholinesterase

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

Bayesian optimization for conformer generation

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

Computational coevolution of antiviral drug resistance

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

Crystal structure of a neutralizing human IGG against HIV-1: a template for vaccine design

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

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

Defining HIV-1 protease substrate selectivity

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

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

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

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

Electron transport in cytochromes P-450 by covalent switching

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

Freely available conformer generation methods: how good are they?

Functional Proteomic and Structural Insights into Molecular Recognition in the Nitrilase Family Enzymes † ‡

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

It is theoretically possible to avoid misfolding into non-covalent lasso entanglements using small molecule drugs

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

Learning protein-ligand binding affinity with atomic environment vectors

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

Mapping of the CXCR4 binding site within variable region 3 of the feline immunodeficiency virus surface glycoprotein.

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

Mining for medicines – in silico

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

Molecular Docking

Molecular determinants of binding to the Plasmodium subtilisin-like protease 1.

Molecular modelling of the sterol C-14 demethylase of Saccharomyces cerevisiae

Molecular similarity including chirality

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

Packaging HIV virion components through dynamic equilibria of a human tRNA synthetase

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

Rapid and accurate prediction and scoring of water molecules in protein binding sites

Seeing our way to drug design

Structural Insights into the Mechanisms of Drug Resistance in HIV-1 Protease NL4-3

Structural basis for distinctions between substrate and inhibitor specificities for feline immunodeficiency virus and human immunodeficiency virus proteases

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

Target flexibility: an emerging consideration in drug discovery and design

The active site of cytochrome P-450 nifedipine oxidase: a model-building study

The emerging role of cloud computing in molecular modelling

The matching of protein sequences using color intrasequence homology displays

Understanding Conformational Entropy in Small Molecules

Understanding the structural requirements for activators of the Kef bacterial potassium efflux system.

Using AutoDock for ligand-receptor docking