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  1. Scoring Functions for Protein-Ligand Binding Affinity Prediction Using Structure-based Deep Learning: A Review

    Article • Frontiers in Bioinformatics, June 2022, Frontiers

    Prof. Garrett M. Morris

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

    Article • March 2022, Cold Spring Harbor Laboratory Press

    Prof. Garrett M. Morris

  3. Understanding the Genetics of Viral Drug Resistance by Integrating Clinical Data and Mining of the Scientific Literature

    Article • October 2021, Cold Spring Harbor Laboratory Press

    Prof. Garrett M. Morris

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

    Article • New Journal of Physics, October 2021, Institute of Physics Publishing

    Prof. Garrett M. Morris

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

    Article • Journal of Chemical Information and Modeling, September 2021, American Chemical Society (ACS)

    Prof. Garrett M. Morris

  6. Learning protein-ligand binding affinity with atomic environment vectors

    Article • Journal of Cheminformatics, August 2021, Springer Science + Business Media

    Prof. Garrett M. Morris

  7. Understanding Conformational Entropy in Small Molecules

    Article • Journal of Chemical Theory and Computation, March 2021, American Chemical Society (ACS)

    Prof. Garrett M. Morris

  8. Understanding Conformational Entropy in Small Molecules

    Article • March 2021, American Chemical Society (ACS)

    Prof. Garrett M. Morris

  9. Understanding Conformational Entropy in Small Molecules

    Article • March 2021, American Chemical Society (ACS)

    Prof. Garrett M. Morris

  10. Understanding Ring Puckering in Small Molecules and Cyclic Peptides

    Article • Journal of Chemical Information and Modeling, February 2021, American Chemical Society (ACS)

    Prof. Garrett M. Morris

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

    Article • January 2021, American Chemical Society (ACS)

    Prof. Garrett M. Morris

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

    Article • January 2021, American Chemical Society (ACS)

    Prof. Garrett M. Morris

  13. Learning Protein-Ligand Binding Affinity with Atomic Environment Vectors

    Article • December 2020, American Chemical Society (ACS)

    Prof. Garrett M. Morris

  14. Learning Protein-Ligand Binding Affinity with Atomic Environment Vectors

    Article • December 2020, American Chemical Society (ACS)

    Prof. Garrett M. Morris

  15. Understanding Ring Puckering in Small Molecules and Cyclic Peptides

    Article • September 2020, American Chemical Society (ACS)

    Prof. Garrett M. Morris

  16. Understanding Ring Puckering in Small Molecules and Cyclic Peptides

    Article • September 2020, American Chemical Society (ACS)

    Prof. Garrett M. Morris

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

    Article • August 2020, Research Square

    Prof. Garrett M. Morris

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

    Article • August 2020, Cold Spring Harbor Laboratory Press

    Prof. Garrett M. Morris

  19. Understanding Conformational Entropy in Small Molecules

    Article • July 2020, American Chemical Society (ACS)

    Prof. Garrett M. Morris

  20. The prospects of quantum computing in computational molecular biology

    Article • Wiley Interdisciplinary Reviews Computational Molecular Science, May 2020, Wiley

    Prof. Garrett M. Morris

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

    Article • Physical Chemistry Chemical Physics, January 2020, Royal Society of Chemistry

    Prof. Garrett M. Morris

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

    Article • Bioinformatics, August 2019, Oxford University Press (OUP)

    Prof. Garrett M. Morris

  23. BOKEI: Bayesian Optimization Using Knowledge of Correlated Torsions and Expected Improvement for Conformer Generation​

    Article • August 2019, American Chemical Society (ACS)

    Prof. Garrett M. Morris

  24. BOKEI: Bayesian Optimization Using Knowledge of Correlated Torsions and Expected Improvement for Conformer Generation​

    Article • August 2019, American Chemical Society (ACS)

    Prof. Garrett M. Morris

  25. Learning from the Ligand: Using Ligand-Based Features to Improve Binding Affinity Prediction

    Article • May 2019, American Chemical Society (ACS)

    Prof. Garrett M. Morris

  26. Learning from the Ligand: Using Ligand-Based Features to Improve Binding Affinity Prediction

    Article • May 2019, American Chemical Society (ACS)

    Prof. Garrett M. Morris

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

    Article • Journal of Chemical Information and Modeling, May 2019, American Chemical Society (ACS)

    Prof. Garrett M. Morris

  28. Bayesian optimization for conformer generation

    Article • Journal of Cheminformatics, May 2019, Springer Science + Business Media

    Prof. Garrett M. Morris

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

    Article • May 2019, American Chemical Society (ACS)

    Prof. Garrett M. Morris

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

    Article • May 2019, American Chemical Society (ACS)

    Prof. Garrett M. Morris

  31. Bayesian Optimization for Conformer Generation

    Article • February 2019, American Chemical Society (ACS)

    Prof. Garrett M. Morris

  32. Bayesian Optimization for Conformer Generation

    Article • February 2019, American Chemical Society (ACS)

    Prof. Garrett M. Morris

  33. Bayesian Optimization for Conformer Generation

    Article • October 2018, American Chemical Society (ACS)

    Prof. Garrett M. Morris

  34. Bayesian Optimization for Conformer Generation

    Article • October 2018, American Chemical Society (ACS)

    Prof. Garrett M. Morris

  35. Bayesian Optimization for Conformer Generation

    Article • October 2018, American Chemical Society (ACS)

    Prof. Garrett M. Morris

  36. Exploration of Piperidinols as Potential Antitubercular Agents

    Article • Molecules, October 2014, MDPI AG

    Professor edith sim, Prof. Garrett M. Morris

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

    Article • Biochemistry, March 2014, American Chemical Society (ACS)

    Prof. Garrett M. Morris

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

    Article • British Journal of Pharmacology, September 2013, Wiley

    Prof. Garrett M. Morris

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

    Article • Journal of Chemical Theory and Computation, August 2013, American Chemical Society (ACS)

    Prof. Garrett M. Morris

  40. The emerging role of cloud computing in molecular modelling

    Article • Journal of Molecular Graphics and Modelling, July 2013, Elsevier

    Prof. Garrett M. Morris

  41. Automated Docking with Protein Flexibility in the Design of Femtomolar “Click Chemistry” Inhibitors of Acetylcholinesterase

    Article • Journal of Chemical Information and Modeling, March 2013, American Chemical Society (ACS)

    Prof. Garrett M. Morris

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

    Article • Journal of Chemical Information and Modeling, March 2013, American Chemical Society (ACS)

    Prof. Garrett M. Morris

  43. Shape‐based similarity searching in chemical databases

    Article • Wiley Interdisciplinary Reviews Computational Molecular Science, November 2012, Wiley

    Professor Paul W Finn, Prof. Garrett M. Morris

  44. Freely Available Conformer Generation Methods: How Good Are They?

    Article • Journal of Chemical Information and Modeling, April 2012, American Chemical Society (ACS)

    Prof. Garrett M. Morris

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

    Article • PLoS ONE, March 2012, PLOS

    Prof. Garrett M. Morris

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

    Article • Journal of Computer-Aided Molecular Design, August 2011, Springer Science + Business Media

    Prof. Garrett M. Morris

  47. Packaging HIV Virion Components through Dynamic Equilibria of a Human tRNA Synthetase

    Article • The Journal of Physical Chemistry B, November 2010, American Chemical Society (ACS)

    Prof. Garrett M. Morris

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

    Article • Journal of Computer-Aided Molecular Design, July 2010, Springer Science + Business Media

    Prof. Garrett M. Morris

  49. A Dynamic Model of HIV Integrase Inhibition and Drug Resistance

    Article • Journal of Molecular Biology, March 2010, Elsevier

    Prof. Garrett M. Morris

  50. Molecular similarity including chirality

    Article • Journal of Molecular Graphics and Modelling, November 2009, Elsevier

    Prof. Garrett M. Morris

  51. AutoDock4 and AutoDockTools4: Automated docking with selective receptor flexibility

    Article • Journal of Computational Chemistry, April 2009, Wiley

    Prof. Garrett M. Morris

  52. Using AutoDock for Ligand‐Receptor Docking

    Article • Current Protocols in Bioinformatics, December 2008, Wiley

    Prof. Garrett M. Morris

  53. Functional Proteomic and Structural Insights into Molecular Recognition in the Nitrilase Family Enzymes

    Article • Biochemistry, November 2008, American Chemical Society (ACS)

    Prof. Garrett M. Morris

  54. Assessing the Role of Polarization in Docking

    Article • The Journal of Physical Chemistry A, November 2008, American Chemical Society (ACS)

    Prof. Garrett M. Morris

  55. Target Flexibility: An Emerging Consideration in Drug Discovery and Design

    Article • Journal of Medicinal Chemistry, September 2008, American Chemical Society (ACS)

    Pietro Cozzini, Prof. Garrett M. Morris

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

    Article • Journal of Virology, July 2008, ASM Journals

    Prof. Garrett M. Morris

  57. Molecular Docking

    Article • January 2008, Springer Science + Business Media

    Prof. Garrett M. Morris

  58. A semiempirical free energy force field with charge‐based desolvation

    Article • Journal of Computational Chemistry, February 2007, Wiley

    Prof. Garrett M. Morris

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

    Article • Molecular BioSystems, January 2007, Royal Society of Chemistry

    Prof. Garrett M. Morris

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

    Article • Journal of Molecular Biology, March 2006, Elsevier

    Prof. Garrett M. Morris

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

    Article • Bioorganic & Medicinal Chemistry Letters, July 2005, Elsevier

    Prof. Garrett M. Morris

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

    Article • Nature Structural & Molecular Biology, December 2004, Springer Science + Business Media

    Prof. Garrett M. Morris

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

    Article • Journal of Computer-Aided Molecular Design, August 2003, Springer Science + Business Media

    Prof. Garrett M. Morris

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

    Article • Journal of Virology, June 2003, ASM Journals

    Prof. Garrett M. Morris

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

    Article • Bioorganic & Medicinal Chemistry, May 2003, Elsevier

    Prof. Garrett M. Morris

  66. Conformational Changes in Nitric Oxide Synthases Induced by Chlorzoxazone and Nitroindazoles:  Crystallographic and Computational Analyses of Inhibitor Potency†

    Article • Biochemistry, November 2002, American Chemical Society (ACS)

    PROF. KOUSTUBH PANDA, Prof. Garrett M. Morris

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

    Article • Proteins Structure Function and Bioinformatics, May 2002, Wiley

    Prof. Garrett M. Morris

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

    Article • Proteins Structure Function and Bioinformatics, May 2002, Wiley

    Prof. Garrett M. Morris

  69. Defining HIV-1 Protease Substrate Selectivity

    Article • Current Drug Targets - Infectious Disorders, March 2002, Bentham Science Publishers

    Prof. Garrett M. Morris

  70. Recognition templates for predicting adenylate-binding sites in proteins

    Article • Journal of Molecular Biology, December 2001, Elsevier

    Prof. Garrett M. Morris

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

    Article • Proteins Structure Function and Bioinformatics, November 2001, Wiley

    Prof. Garrett M. Morris

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

    Article • Journal of Virology, October 2001, ASM Journals

    Prof. Garrett M. Morris

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

    Article • Science, August 2001, American Association for the Advancement of Science

    Prof. Garrett M. Morris

  74. Mining for medicines – in silico

    Article • Trends in Biotechnology, April 2001, Elsevier

    Prof. Garrett M. Morris

  75. Alteration of Substrate and Inhibitor Specificity of Feline Immunodeficiency Virus Protease

    Article • Journal of Virology, May 2000, ASM Journals

    Prof. Garrett M. Morris

  76. Structural studies of FIV and HIV-1 proteases complexed with an efficient inhibitor of FIV protease

    Article • Proteins Structure Function and Bioinformatics, January 2000, Wiley

    Prof. Garrett M. Morris

  77. Coevolution and subsite decomposition for the design of resistance-evading HIV-1 protease inhibitors 1 1Edited by F. E. Cohen

    Article • Journal of Molecular Biology, March 1999, Elsevier

    Prof. Garrett M. Morris

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

    Article • Proceedings of the National Academy of Sciences, February 1999, Proceedings of the National Academy of Sciences

    Prof. Garrett M. Morris

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

    Article • Journal of the American Chemical Society, February 1999, American Chemical Society (ACS)

    Prof. Garrett M. Morris

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

    Article • Journal of Computational Chemistry, November 1998, Wiley

    Prof. Garrett M. Morris

  81. Computational Coevolution of Antiviral Drug Resistance

    Article • Artificial Life, January 1998, The MIT Press

    Prof. Garrett M. Morris

  82. Crystal Structures of the Inactive D30N Mutant of Feline Immunodeficiency Virus Protease Complexed with a Substrate and an Inhibitor,

    Article • Biochemistry, September 1997, American Chemical Society (ACS)

    Prof. Garrett M. Morris

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

    Article • Journal of Computer-Aided Molecular Design, August 1996, Springer Science + Business Media

    Prof. Garrett M. Morris

  84. Automated docking of flexible ligands: Applications of autodock

    Article • Journal of Molecular Recognition, January 1996, Wiley

    Prof. Garrett M. Morris

  85. Seeing our way to drug design

    Article • Perspectives in Drug Discovery and Design, December 1993, Springer Science + Business Media

    Prof. Garrett M. Morris

  86. Electron transport in cytochromes P-450 by covalent switching

    Article • Proceedings of the Royal Society B Biological Sciences, July 1991, Royal Society Publishing

    Prof. Garrett M. Morris

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

    Article • Journal of Molecular Graphics, December 1989, Elsevier

    Prof. Garrett M. Morris

  88. The matching of protein sequences using color intrasequence homology displays

    Article • Journal of Molecular Graphics, September 1988, Elsevier

    Prof. Garrett M. Morris

  89. Bibliography of theoretical calculations in molecular pharmacology

    Article • Journal of Molecular Graphics, December 1987, Elsevier

    Prof. Garrett M. Morris