List of works - Gregory A. Landrum

19F NMR chemical shift prediction with fluorine fingerprint descriptor

A ligand field model for MCD spectra of biological cupric complexes

scientific article

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

article

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

scientific article published on 17 November 2015

Big Data from Pharmaceutical Patents: A Computational Analysis of Medicinal Chemists' Bread and Butter

scientific article

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

scientific article (publication date: 12 July 2014)

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

scientific article published on 17 July 2017

Conformation mining: an algorithm for finding biologically relevant conformations

scientific article

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

article

Design and NMR-based screening of LEF, a library of chemical fragments with different local environment of fluorine

scientific article

Development of a novel fingerprint for chemical reactions and its application to large-scale reaction classification and similarity

scientific article

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

scientific article

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

scientific article

Heterogeneous classifier fusion for ligand-based virtual screening: or, how decision making by committee can be a good thing.

scientific article published on 14 November 2013

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

scientific article published on 20 March 2020

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

scientific article

KNIME for reproducible cross-domain analysis of life science data

scientific article

Machine-learning models for combinatorial catalyst discovery

scholarly article

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

scientific article published on 01 May 1993

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

scientific article

MultiMCS: a fast algorithm for the maximum common substructure problem on multiple molecules

scientific article published on 29 March 2011

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

scientific article (publication date: 30 May 2013)

Pyrazole derived from (+)-3-carene; a novel potent, selective scaffold for sphingosine-1-phosphate (S1P(1)) receptor agonists

scientific article published on 15 November 2009

Reply

scholarly article by Gregory A. Landrum & Richard Dronskowski published 15 December 2000 in Angewandte Chemie International Edition

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

scientific article published on 22 March 2013

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

scientific article published on 24 September 2013

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

scientific article published on 15 October 2019

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

scientific article published on 01 November 1996

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

scientific article

The integration of Open3DTOOLS into the RDKit and KNIME.

scientific article published on 11 March 2014

Using information from historical high-throughput screens to predict active compounds.

scientific article published on 26 June 2014

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

scientific article published on 17 July 2017

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

scientific article published on 19 February 2018

What's What: The (Nearly) Definitive Guide to Reaction Role Assignment

scientific article published on 08 December 2016

List of works by Gregory A. Landrum

19F NMR chemical shift prediction with fluorine fingerprint descriptor

A ligand field model for MCD spectra of biological cupric complexes

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

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

Big Data from Pharmaceutical Patents: A Computational Analysis of Medicinal Chemists' Bread and Butter

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

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

Conformation mining: an algorithm for finding biologically relevant conformations

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

Design and NMR-based screening of LEF, a library of chemical fragments with different local environment of fluorine

Development of a novel fingerprint for chemical reactions and its application to large-scale reaction classification and similarity

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

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

Heterogeneous classifier fusion for ligand-based virtual screening: or, how decision making by committee can be a good thing.

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

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

KNIME for reproducible cross-domain analysis of life science data

Machine-learning models for combinatorial catalyst discovery

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

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

MultiMCS: a fast algorithm for the maximum common substructure problem on multiple molecules

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

Pyrazole derived from (+)-3-carene; a novel potent, selective scaffold for sphingosine-1-phosphate (S1P(1)) receptor agonists

Reply

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

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

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

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

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

The integration of Open3DTOOLS into the RDKit and KNIME.

Using information from historical high-throughput screens to predict active compounds.

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

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

What's What: The (Nearly) Definitive Guide to Reaction Role Assignment