Gregory A. Landrum

发表

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

Roger A. Sayle, Nadine Schneider, Gregory A. Landrum, 2015, J. Chem. Inf. Model..

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

Paolo Tosco, Gregory A. Landrum, Nikolaus Stiefl, 2014, Journal of Cheminformatics.

Reproducibility in cheminformatics and computational chemistry research: certainly we can do better than this

Gregory A. Landrum, 2013, Journal of Cheminformatics.

Chapter 3. Chemical Topic Modeling – An Unsupervised Approach Originating from Text-mining to Organize Chemical Data

Nadine Schneider, Gregory A. Landrum, Nikolas Fechner, 2020 .

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

Sereina Riniker, Gregory A. Landrum, S. Riniker, 2013, Journal of Cheminformatics.

"It lies in our hands - the community of editors and reviewers - to insist that scientific publications are accompanied by the source code and data required to allow their results and conclusions to be reproduced."

Gregory A. Landrum, Nikolaus Stiefl, 2012 .

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

Daniel M. Lowe, Roger A. Sayle, Nadine Schneider, 2015, J. Chem. Inf. Model..

Machine-learning models for combinatorial catalyst discovery

Santosh Putta, Gregory A. Landrum, Julie E. Penzotti, 2003 .

Get your chemistry right with KNIME

Thorsten Meinl, Gregory A. Landrum, 2013, Journal of Cheminformatics.

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

Ramesh Hariharan, Ramaswamy Nilakantan, Ansgar Schuffenhauer, 2011, J. Chem. Inf. Model..

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

Santosh Putta, Gregory A. Landrum, Julie Penzotti, 2007, J. Comput. Aided Mol. Des..

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

Daniel M. Lowe, Roger A. Sayle, Nadine Schneider, 2015, J. Chem. Inf. Model..

Similarity maps - a visualization strategy for molecular fingerprints and machine-learning methods

Sereina Riniker, Gregory A. Landrum, S. Riniker, 2013, Journal of Cheminformatics.

The integration of Open3DTOOLS into the RDKit and KNIME

Paolo Tosco, Gregory A. Landrum, Nikolaus Stiefl, 2014, Journal of Cheminformatics.

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

Yuan Wang, Jeremy L. Jenkins, Sereina Riniker, 2014, J. Chem. Inf. Model..

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

Sereina Riniker, Gregory A. Landrum, S. Riniker, 2015, J. Chem. Inf. Model..

Making sure there's a "give" associated with the "take": producing and using open-source software in big pharma

Anna Vulpetti, Richard Lewis, Andrew Palmer, 2011, J. Cheminformatics.

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

Sereina Riniker, Nadine Schneider, Gregory A. Landrum, 2021, J. Chem. Inf. Model..

Machine-Learning Models for Combinatorial Catalyst Discovery

Gregory A. Landrum, Julie E. Penzotti, Santosh Putta, 2003 .

Why is Nitrogen so Different? Structure, Bonding and Magnetic Properties of some Model Nitrides, Carbides and Phosphides

Richard Dronskowski, Bernhard Eck, Gregory A. Landrum, 2000 .

Bonding in the trihalides (X3–), mixed trihalides (X2Y–) and hydrogen bihalides (X2H–). The connection between hypervalent, electron-rich three-center, donor–acceptor and strong hydrogen bonding‡

Roald Hoffmann, Gregory A. Landrum, Norman Goldberg, 1997 .

19F NMR chemical shift prediction with fluorine fingerprint descriptor

Anna Vulpetti, Gregory A. Landrum, Claudio Dalvit, 2010 .

Electronic Structure and Bonding in Cerium (Nitride) Compounds: Trivalent versus Tetravalent Cerium

Richard Dronskowski, Gregory A. Landrum, Francis J. DiSalvo, 1999 .