All Stories

  1. Unraveling Torsional Preferences: Comparative Analysis of Torsion Motif Angle Distributions Across Different Environments

    Article • October 2025, American Chemical Society (ACS)

    Greg Landrum

  2. Unraveling Torsional Preferences: Comparative Analysis of Torsion Motif Angle Distributions Across Different Environments

    Article • September 2025, American Chemical Society (ACS)

    Greg Landrum

  3. Rapid Access to Small Molecule Conformational Ensembles in Organic Solvents Enabled by Graph Neural Network-Based Implicit Solvent Model

    Article • Journal of the American Chemical Society, April 2025, American Chemical Society (ACS)

    Greg Landrum

  4. Rapid Access to Small Molecule Conformational Ensembles in Organic Solvents Enabled by Graph Neural Network Based Implicit Solvent Model

    Article • December 2024, American Chemical Society (ACS)

    Greg Landrum

  5. Understanding and Quantifying Molecular Flexibility: Torsion Angular Bin Strings

    Article • Journal of Chemical Information and Modeling, October 2024, American Chemical Society (ACS)

    Greg Landrum

  6. DASH properties: Estimating atomic and molecular properties from a dynamic attention-based substructure hierarchy

    Article • The Journal of Chemical Physics, August 2024, American Institute of Physics

    Greg Landrum

  7. lwreg: A Lightweight System for Chemical Registration and Data Storage

    Article • Journal of Chemical Information and Modeling, August 2024, American Chemical Society (ACS)

    Greg Landrum

  8. lwreg: A Lightweight System for Chemical Registration and Data Storage

    Article • July 2024, American Chemical Society (ACS)

    Greg Landrum

  9. Combining IC50 or Ki Values from Different Sources Is a Source of Significant Noise

    Article • Journal of Chemical Information and Modeling, February 2024, American Chemical Society (ACS)

    Greg Landrum

  10. Combining IC50 or Ki Values From Different Sources is a Source of Significant Noise

    Article • January 2024, American Chemical Society (ACS)

    Greg Landrum

  11. DASH: Dynamic Attention-Based Substructure Hierarchy for Partial Charge Assignment

    Article • Journal of Chemical Information and Modeling, September 2023, American Chemical Society (ACS)

    Greg Landrum

  12. Incorporating NOE-Derived Distances in Conformer Generation of Cyclic Peptides with Distance Geometry

    Article • Journal of Chemical Information and Modeling, January 2022, American Chemical Society (ACS)

    Greg Landrum

  13. GHOST: Adjusting the Decision Threshold to Handle Imbalanced Data in Machine Learning

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

    Greg Landrum

  14. An Open Source Chemical Structure Curation Pipeline using RDKit

    Article • August 2020, Research Square

    Greg Landrum

  15. rdScaffoldNetwork: The Scaffold Network Implementation in RDKit

    Article • Journal of Chemical Information and Modeling, July 2020, American Chemical Society (ACS)

    Greg Landrum

  16. An Open Source Chemical Structure Curation Pipeline using RDKit

    Article • June 2020, Research Square

    Greg Landrum

  17. Improving Conformer Generation for Small Rings and Macrocycles Based on Distance Geometry and Experimental Torsional-Angle Preferences

    Article • Journal of Chemical Information and Modeling, March 2020, American Chemical Society (ACS)

    Greg Landrum

  18. TeachOpenCADD-KNIME: A Teaching Platform for Computer-Aided Drug Design Using KNIME Workflows

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

    Greg Landrum

  19. Virtual-screening workflow tutorials and prospective results from the Teach-Discover-Treat competition 2014 against malaria

    Article • F1000Research, February 2018, Faculty of 1000, Ltd.

    Greg Landrum

  20. KNIME for reproducible cross-domain analysis of life science data

    Article • Journal of Biotechnology, November 2017, Elsevier

    Greg Landrum

  21. Chemical Topic Modeling: Exploring Molecular Data Sets Using a Common Text-Mining Approach

    Article • Journal of Chemical Information and Modeling, August 2017, American Chemical Society (ACS)

    Greg Landrum

  22. Virtual-screening workflow tutorials and prospective results from the Teach-Discover-Treat competition 2014 against malaria

    Article • F1000Research, July 2017, Faculty of 1000, Ltd.

    Anang Shelat, Greg Landrum

  23. What’s What: The (Nearly) Definitive Guide to Reaction Role Assignment

    Article • Journal of Chemical Information and Modeling, December 2016, American Chemical Society (ACS)

    Greg Landrum

  24. Big Data from Pharmaceutical Patents: A Computational Analysis of Medicinal Chemists’ Bread and Butter

    Article • Journal of Medicinal Chemistry, May 2016, American Chemical Society (ACS)

    Greg Landrum

  25. Better Informed Distance Geometry: Using What We Know To Improve Conformation Generation

    Article • Journal of Chemical Information and Modeling, December 2015, American Chemical Society (ACS)

    Greg Landrum

  26. Get Your Atoms in Order—An Open-Source Implementation of a Novel and Robust Molecular Canonicalization Algorithm

    Article • Journal of Chemical Information and Modeling, October 2015, American Chemical Society (ACS)

    Greg Landrum

  27. Corrections to “Development of a Novel Fingerprint for Chemical Reactions and Its Application to Large-Scale Reaction Classification and Similarity”

    Article • Journal of Chemical Information and Modeling, February 2015, American Chemical Society (ACS)

    Greg Landrum

  28. Development of a Novel Fingerprint for Chemical Reactions and Its Application to Large-Scale Reaction Classification and Similarity

    Article • Journal of Chemical Information and Modeling, January 2015, American Chemical Society (ACS)

    Greg Landrum

  29. Using Information from Historical High-Throughput Screens to Predict Active Compounds

    Article • Journal of Chemical Information and Modeling, July 2014, American Chemical Society (ACS)

    Greg Landrum

  30. Bringing the MMFF force field to the RDKit: implementation and validation

    Article • Journal of Cheminformatics, July 2014, Springer Science + Business Media

    Greg Landrum

  31. Heterogeneous Classifier Fusion for Ligand-Based Virtual Screening: Or, How Decision Making by Committee Can Be a Good Thing

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

    Greg Landrum

  32. Open-source platform to benchmark fingerprints for ligand-based virtual screening

    Article • Journal of Cheminformatics, January 2013, Springer Science + Business Media

    Greg Landrum

  33. Is that a scientific publication or an advertisement? Reproducibility, source code and data in the computational chemistry literature

    Article • Future Medicinal Chemistry, October 2012, Future Science

    Greg Landrum

  34. MultiMCS: A Fast Algorithm for the Maximum Common Substructure Problem on Multiple Molecules

    Article • Journal of Chemical Information and Modeling, April 2011, American Chemical Society (ACS)

    Greg Landrum

  35. 19F NMR chemical shift prediction with fluorine fingerprint descriptor

    Article • Journal of Fluorine Chemistry, May 2010, Elsevier

    Greg Landrum

  36. Pyrazole derived from (+)-3-carene; a novel potent, selective scaffold for sphingosine-1-phosphate (S1P1) receptor agonists

    Article • Bioorganic & Medicinal Chemistry Letters, January 2010, Elsevier

    Greg Landrum

  37. Design and NMR-Based Screening of LEF, a Library of Chemical Fragments with Different Local Environment of Fluorine

    Article • Journal of the American Chemical Society, September 2009, American Chemical Society (ACS)

    Greg Landrum

  38. Feature-map vectors: a new class of informative descriptors for computational drug discovery

    Article • Journal of Computer-Aided Molecular Design, January 2007, Springer Science + Business Media

    Greg Landrum

  39. Conformation Mining:  An Algorithm for Finding Biologically Relevant Conformations

    Article • Journal of Medicinal Chemistry, May 2005, American Chemical Society (ACS)

    Greg Landrum

  40. Machine-learning models for combinatorial catalyst discovery

    Article • Measurement Science and Technology, December 2004, Institute of Physics Publishing

    Greg Landrum

  41. Application of machine-learning methods to solid-state chemistry: ferromagnetism in transition metal alloys

    Article • Journal of Solid State Chemistry, December 2003, Elsevier

    Greg Landrum

  42. Machine-Learning Models for Combinatorial Catalyst Discovery

    Article • MRS Proceedings, January 2003, Cambridge University Press

    Greg Landrum

  43. The Rational Discovery FrameworkTM: A Novel Tool for Computationally Guided High-Throughput Discovery

    Article • MRS Proceedings, January 2001, Cambridge University Press

    Greg Landrum

  44. Replik

    Article • Angewandte Chemie, December 2000, Wiley

    Greg Landrum

  45. Reply

    Article • Angewandte Chemie, December 2000, Wiley

    Greg Landrum

  46. The Orbital Origins of Magnetism: From Atoms to Molecules to Ferromagnetic Alloys

    Article • Angewandte Chemie, May 2000, Wiley

    Greg Landrum

  47. Orbitale als Ausgangspunkt des Magnetismus: von Atomen über Moleküle zu ferromagnetischen Legierungen

    Article • Angewandte Chemie, May 2000, Wiley

    Greg Landrum

  48. Structure, Chemical Bonding, and Properties of ZrIn2, IrIn2, and Ti3Rh2In3

    Article • Journal of Solid State Chemistry, February 2000, Elsevier

    Greg Landrum

  49. Ferromagnetismus von Übergangsmetallen aus Sicht der chemischen Bindung

    Article • Angewandte Chemie, May 1999, Wiley

    Greg Landrum

  50. Secondary Bonding between Chalcogens or Pnicogens and Halogens

    Article • Angewandte Chemie, August 1998, Wiley

    Greg Landrum

  51. Sekundäre Bindungen zwischen Halogenen und Chalkogenen oder Pnicogenen

    Article • Angewandte Chemie, July 1998, Wiley

    Greg Landrum

  52. Synthesis and Solid State Chemistry of CH3BiI2:  A Structure with an Extended One-Dimensional Organometallic Framework

    Article • Journal of the American Chemical Society, January 1997, American Chemical Society (ACS)

    Greg Landrum

  53. The Four-Connected Net in the CeCu2Structure and Its Ternary Derivatives. Its Electronic and Structural Properties

    Article • Inorganic Chemistry, January 1996, American Chemical Society (ACS)

    Greg Landrum

  54. A ligand field model for MCD spectra of biological cupric complexes

    Article • Biophysical Journal, August 1995, Elsevier

    Greg Landrum

  55. Magnetic circular dichroism studies on the mononuclear ferrous active site of phthalate dioxygenase from Pseudomonas cepacia show a change of ligation state on substrate binding

    Article • Biochemistry, May 1993, American Chemical Society (ACS)

    Greg Landrum