Personal information

Websites & social links

Bluesky

Other IDs

Scopus Author ID: 6701830361

Activities

Collapse all

Works (50 of 70)

Items per page:
Page 1 of 2

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

2024-12-12 | Preprint
DOI: 10.26434/chemrxiv-2024-1hb0b
Contributors: Paul Katzberger; Lea M. Hauswirth; Antonia S. Kuhn; Gregory A. Landrum; Sereina Riniker
Source: check_circle
Crossref

Understanding and Quantifying Molecular Flexibility: Torsion Angular Bin Strings

Journal of Chemical Information and Modeling
2024-10-28 | Journal article
DOI: 10.1021/acs.jcim.4c01513
Contributors: Jessica Braun; Paul Katzberger; Gregory A. Landrum; Sereina Riniker
Source: check_circle
Crossref

lwreg: A Lightweight System for Chemical Registration and Data Storage

Journal of Chemical Information and Modeling
2024-08-26 | Journal article
DOI: 10.1021/acs.jcim.4c01133
Contributors: Gregory A. Landrum; Jessica Braun; Paul Katzberger; Marc T. Lehner; Sereina Riniker
Source: check_circle
Crossref

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

The Journal of Chemical Physics
2024-08-21 | Journal article
DOI: 10.1063/5.0218154
Contributors: Marc T. Lehner; Paul Katzberger; Niels Maeder; Gregory A. Landrum; Sereina Riniker
Source: check_circle
Crossref

lwreg: A Lightweight System for Chemical Registration and Data Storage

2024-07-03 | Preprint
DOI: 10.26434/chemrxiv-2024-zrfl9
Contributors: Gregory A. Landrum; Jessica Braun; Paul Katzberger; Marc T. Lehner; Sereina Riniker
Source: check_circle
Crossref

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

Journal of Chemical Information and Modeling
2024-03-11 | Journal article
DOI: 10.1021/acs.jcim.4c00049
Contributors: Gregory A. Landrum; Sereina Riniker
Source: check_circle
Crossref

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

2024-01-10 | Preprint
DOI: 10.26434/chemrxiv-2024-2smhk
Contributors: Gregory A. Landrum; Sereina Riniker
Source: check_circle
Crossref

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

Journal of Chemical Information and Modeling
2023-10-09 | Journal article
DOI: 10.1021/acs.jcim.3c00800
Contributors: Marc T. Lehner; Paul Katzberger; Niels Maeder; Carl C.G. Schiebroek; Jakob Teetz; Gregory A. Landrum; Sereina Riniker
Source: check_circle
Crossref

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

Journal of Chemical Information and Modeling
2022-02-14 | Journal article
DOI: 10.1021/acs.jcim.1c01165
Contributors: Shuzhe Wang; Kajo Krummenacher; Gregory A. Landrum; Benjamin D. Sellers; Paola Di Lello; Sarah J. Robinson; Bryan Martin; Jeffrey K. Holden; Jeffrey Y. K. Tom; Anastasia C. Murthy et al.
Source: check_circle
Crossref

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

Journal of Chemical Information and Modeling
2021-06-28 | Journal article
DOI: 10.1021/acs.jcim.1c00160
Contributors: Carmen Esposito; Gregory A. Landrum; Nadine Schneider; Nikolaus Stiefl; Sereina Riniker
Source: check_circle
Crossref

An Open Source Chemical Structure Curation Pipeline using RDKit

2020-08-29 | Preprint
DOI: 10.21203/rs.3.rs-34715/v2
Contributors: A Patrícia Bento; Anne Hersey; Eloy Felix; Greg Landrum; Anna Gaulton; Francis Atkinson; Louisa J Bellis; Marleen De Veij; Andrew R Leach
Source: check_circle
Crossref

rdScaffoldNetwork: The Scaffold Network Implementation in RDKit

Journal of Chemical Information and Modeling
2020-07-27 | Journal article
DOI: 10.1021/acs.jcim.0c00296
Contributors: Franziska Kruger; Nikolaus Stiefl; Gregory A. Landrum
Source: check_circle
Crossref

An Open Source Chemical Structure Curation Pipeline using RDKit

2020-06-16 | Preprint
DOI: 10.21203/rs.3.rs-34715/v1
Contributors: A Patrícia Bento; Anne Hersey; Eloy Felix; Greg Landrum; Anna Gaulton; Francis Atkinson; Louisa J Bellis; Marleen De Veij; Andrew R Leach
Source: check_circle
Crossref

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

Journal of Chemical Information and Modeling
2020-04-27 | Journal article
DOI: 10.1021/acs.jcim.0c00025
Contributors: Shuzhe Wang; Jagna Witek; Gregory A. Landrum; Sereina Riniker
Source: check_circle
Crossref

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

Journal of Chemical Information and Modeling
2019-10-28 | Journal article
DOI: 10.1021/acs.jcim.9b00662
Contributors: Dominique Sydow; Michele Wichmann; Jaime Rodríguez-Guerra; Daria Goldmann; Gregory Landrum; Andrea Volkamer
Source: check_circle
Crossref

Virtual-screening workflow tutorials and prospective results from the Teach-Discover-Treat competition 2014 against malaria [version 2; referees: 3 approved]

2018-02-19 | Journal article
DOI: 10.12688/f1000research.11905.2
Part of ISSN: 2046-1402
Contributors: Sereina Riniker; Gregory A. Landrum; Floriane Montanari; Santiago D. Villalba; Julie Maier; Johanna M. Jansen; W. Patrick Walters; Anang A. Shelat
Source: check_circle
F1000
grade
Preferred source (of 2)‎

KNIME for reproducible cross-domain analysis of life science data

Journal of Biotechnology
2017-11 | Journal article
DOI: 10.1016/j.jbiotec.2017.07.028
Part of ISSN: 0168-1656
Contributors: Alexander Fillbrunn; Christian Dietz; Julianus Pfeuffer; René Rahn; Gregory A. Landrum; Michael R. Berthold
Source: Self-asserted source
Gregory Landrum via Crossref Metadata Search

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

Journal of Chemical Information and Modeling
2017-08-28 | Journal article
DOI: 10.1021/acs.jcim.7b00249
Contributors: Nadine Schneider; Nikolas Fechner; Gregory A. Landrum; Nikolaus Stiefl
Source: check_circle
Crossref

Virtual-screening workflow tutorials and prospective results from the Teach-Discover-Treat competition 2014 against malaria [version 1; referees: awaiting peer review]

2017-07-17 | Journal article
DOI: 10.12688/f1000research.11905.1
Contributors: Sereina Riniker; Gregory A. Landrum; Floriane Montanari; Santiago D. Villalba; Julie Maier; Johanna M. Jansen; W. Patrick Walters; Anang A. Shelat
Source: check_circle
F1000
grade
Preferred source (of 2)‎

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

Journal of Medicinal Chemistry
2016 | Journal article
DOI: 10.1021/acs.jmedchem.6b00153
EID:

2-s2.0-84969535016
Contributors: Schneider, N.; Lowe, D.M.; Sayle, R.A.; Tarselli, M.A.; Landrum, G.A.
Source: Self-asserted source
Gregory Landrum via Scopus - Elsevier

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

Journal of Chemical Information and Modeling
2016-11-22 | Journal article
DOI: 10.1021/acs.jcim.6b00564
Source: Self-asserted source
Gregory Landrum
grade
Preferred source (of 2)‎

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

Journal of Chemical Information and Modeling
2015 | Journal article
DOI: 10.1021/acs.jcim.5b00654
EID:

2-s2.0-84952759495
Contributors: Riniker, S.; Landrum, G.A.
Source: Self-asserted source
Gregory Landrum via Scopus - Elsevier

Get your atoms in order -An open-source implementation of a novel and robust molecular canonicalization algorithm.

Journal of Chemical Information and Modeling
2015-10-06 | Journal article
DOI: 10.1021/acs.jcim.5b00543
PMID: 26441310
Source: Self-asserted source
Gregory Landrum
grade
Preferred source (of 2)‎

Corrections to "development of a novel fingerprint for chemical reactions and its application to large-scale reaction classification and similarity".

2015-02 | Journal article
DOI: 10.1021/acs.jcim.5b00046
PMID: 25647286
Contributors: Schneider N; Lowe DM; Sayle RA; Landrum GA
Source: Self-asserted source
Gregory Landrum via Europe PubMed Central

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

2015-01 | Journal article
DOI: 10.1021/ci5006614
PMID: 25541888
Contributors: Schneider N; Lowe DM; Sayle RA; Landrum GA
Source: Self-asserted source
Gregory Landrum via Europe PubMed Central

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

2014 | Journal article
DOI: 10.1186/s13321-014-0037-3
PMC: PMC4116604
Contributors: Tosco P; Stiefl N; Landrum G
Source: Self-asserted source
Gregory Landrum via Europe PubMed Central

The integration of Open3DTOOLS into the RDKit and KNIME.

2014 | Journal article
PMC: PMC3980183
Contributors: Tosco P; Stiefl N; Landrum G
Source: Self-asserted source
Gregory Landrum via Europe PubMed Central

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

2014-07 | Journal article
DOI: 10.1021/ci500190p
PMID: 24933016
Contributors: Riniker S; Wang Y; Jenkins JL; Landrum GA
Source: Self-asserted source
Gregory Landrum via Europe PubMed Central

Get your chemistry right with KNIME.

2013 | Journal article
PMC: PMC3606199
Contributors: Meinl T; Landrum G
Source: Self-asserted source
Gregory Landrum via Europe PubMed Central

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

2013 | Journal article
PMC: PMC3606304
Contributors: Landrum GA
Source: Self-asserted source
Gregory Landrum via Europe PubMed Central

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

2013-11 | Journal article
DOI: 10.1021/ci400466r
PMID: 24171408
Contributors: Riniker S; Fechner N; Landrum GA
Source: Self-asserted source
Gregory Landrum via Europe PubMed Central

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

2013-09 | Journal article
PMID: 24063533
Contributors: Riniker S; Landrum GA
Source: Self-asserted source
Gregory Landrum via Europe PubMed Central

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

2013 | Journal article
DOI: 10.1186/1758-2946-5-26
PMID: 23721588
PMC: PMC3686626
Contributors: Riniker S; Landrum GA
Source: Self-asserted source
Gregory Landrum via Europe PubMed Central

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

Future Medicinal Chemistry
2012 | Journal article
DOI: 10.4155/fmc.12.160
Contributors: Landrum, G.A.
Source: Self-asserted source
Gregory Landrum via Scopus - Elsevier

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

2011 | Journal article
PMC: PMC3083556
Contributors: Landrum G; Lewis R; Palmer A; Stiefl N; Vulpetti A
Source: Self-asserted source
Gregory Landrum via Europe PubMed Central

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

Journal of Chemical Information and Modeling
2011 | Journal article
DOI: 10.1021/ci100297y
Contributors: Hariharan, R.
Source: Self-asserted source
Gregory Landrum via Scopus - Elsevier

19F NMR chemical shift prediction with fluorine fingerprint descriptor

Journal of Fluorine Chemistry
2010 | Journal article
DOI: 10.1016/j.jfluchem.2009.12.024
Contributors: Vulpetti, A.
Source: Self-asserted source
Gregory Landrum via Scopus - Elsevier

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

Bioorganic and Medicinal Chemistry Letters
2010 | Journal article
DOI: 10.1016/j.bmcl.2009.11.045
Contributors: Zécri, F.J.
Source: Self-asserted source
Gregory Landrum via Scopus - Elsevier

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

Journal of the American Chemical Society
2009 | Journal article
DOI: 10.1021/ja905207t
Contributors: Vulpetti, A.
Source: Self-asserted source
Gregory Landrum via Scopus - Elsevier

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

Journal of Computer-Aided Molecular Design
2006 | Journal article
DOI: 10.1007/s10822-006-9085-8
Contributors: Landrum, G.A.
Source: Self-asserted source
Gregory Landrum via Scopus - Elsevier
grade
Preferred source (of 2)‎

Conformation mining: An algorithm for finding biologically relevant conformations

Journal of Medicinal Chemistry
2005 | Journal article
DOI: 10.1021/jm049066l
Contributors: Putta, S.
Source: Self-asserted source
Gregory Landrum via Scopus - Elsevier

Building predictive ADMET models for early decisions in drug discovery.

2004-01 | Journal article
PMID: 14982148
Contributors: Penzotti JE; Landrum GA; Putta S
Source: Self-asserted source
Gregory Landrum via Europe PubMed Central

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

Journal of Solid State Chemistry
2003 | Journal article
DOI: 10.1016/S0022-4596(03)00343-8
Contributors: Landrum, G.A.
Source: Self-asserted source
Gregory Landrum via Scopus - Elsevier

Machine-learning models for combinatorial catalyst discovery

Materials Research Society Symposium - Proceedings
2003 | Journal article
EID: 2-s2.0-2442602166
Contributors: Landrum, G.A.
Source: Self-asserted source
Gregory Landrum via Scopus - Elsevier

Structural and electronic Peierls distortions in the elements (A): The crystal structure of tellurium

Zeitschrift fur Anorganische und Allgemeine Chemie
2002 | Journal article
DOI: 10.1002/1521-3749(200201)628:1<295::AID-ZAAC295>3.0.CO;2-T
EID:

2-s2.0-0036010183
Contributors: Decker, A.; Landrum, G.A.; Dronskowski, R.
Source: Self-asserted source
Gregory Landrum via Scopus - Elsevier

Structural and electronic Peierls distortions in the elements (B): The antiferromagnetism of chromium

Zeitschrift fur Anorganische und Allgemeine Chemie
2002 | Journal article
DOI: 10.1002/1521-3749(200201)628:1<303::AID-ZAAC303>3.0.CO;2-W
EID:

2-s2.0-0036010182
Contributors: Decker, A.; Landrum, G.A.; Dronskowski, R.
Source: Self-asserted source
Gregory Landrum via Scopus - Elsevier

Why is nitrogen so different? Structure, bonding and magnetic properties of some model nitrides, carbides and phosphides

Materials Science Forum
2000 | Conference paper
EID:

2-s2.0-0033892365
Contributors: Landrum, G.A.; Eck, B.; Dronskowski, R.
Source: Self-asserted source
Gregory Landrum via Scopus - Elsevier

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

2000-05 | Journal article
DOI: 10.1002/(SICI)1521-3773(20000502)39:9<1560::AID-ANIE1560>3.0.CO;2-T
PMID: 10820443
Contributors: Landrum GA; Dronskowski R
Source: Self-asserted source
Gregory Landrum via Europe PubMed Central

Electronic structure and bonding in cerium (nitride) compounds: Trivalent versus tetravalent cerium

Chemistry - A European Journal
1999 | Journal article
EID:

2-s2.0-0032970594
Contributors: Landrum, G.A.; Dronskowski, R.; Niewa, R.; DiSalvo, F.J.
Source: Self-asserted source
Gregory Landrum via Scopus - Elsevier

Ferromagnetism in transition metals: A chemical bonding approach

Angewandte Chemie - International Edition
1999 | Journal article
EID:

2-s2.0-0033577871
Contributors: Landrum, G.A.; Dronskowski, R.
Source: Self-asserted source
Gregory Landrum via Scopus - Elsevier
Items per page:
Page 1 of 2

Peer review (25 reviews for 4 publications/grants)

Review activity for ACS central science. (1)
Review activity for ACS chemical biology. (1)
Review activity for Journal of chemical information and modeling. (21)
Review activity for Journal of computer-aided molecular design. (2)
How many people are using ORCID?