Gregory A. Landrum

Computational Theory and Mathematics · 2013–2020

A researcher in the Science corpus: 9 papers; trusts 14 researchers and is trusted by 28 researchers here, as inferred from the citation graph.

Subfields

• Computational Theory and Mathematics — 57 citations into it; #1,204 of 12,182 by trust here, #1,083 by citations
• Molecular Biology — 57 citations into it; #2,686 of 17,773 by trust here, #8,791 by citations
• Computational Chemistry & Drug Discovery — 43 citations into it
• Pharmacology — 14 citations into it
• Artificial Intelligence — 13 citations into it
• Evaluation & Benchmarks — 13 citations into it
• Materials Chemistry — 10 citations into it; #2,043 of 11,513 by trust here, #6,608 by citations
• Spectroscopy — 10 citations into it

Whom Gregory A. Landrum trusts overall

Their strongest outbound trust, strongest first, inferred from their citations.

1. Anthony Nicholls
2. John J. Irwin
3. P. Gedeck
4. M. Sastry
5. Anna Gaulton
6. Knut Baumann
7. Brian K. Shoichet
8. Robert P. Sheridan

Who trusts Gregory A. Landrum overall

1. Minkai Xu
2. Steven M. Kearnes
3. Shitong Luo
4. Petr Skoda
5. Noel M. O'Boyle
6. Octavian-Eugen Ganea
7. Clemens Isert
8. Alice Capecchi
9. Vijay S. Pande
10. Chence Shi

Papers from Gregory A. Landrum's perspective

Ordered by how strongly the researchers Gregory A. Landrum trusts endorse each paper. Same corpus, a different order for every researcher.

1. Evaluating Virtual Screening Methods: Good and Bad Metrics for the "Early Recognition" Problem
2. The properties of known drugs. 1. Molecular frameworks.
3. Comparison of Topological, Shape, and Docking Methods in Virtual Screening (Journal of Chemical Information and Modeling)
4. Recommendations for evaluation of computational methods
5. Molecular similarity: a key technique in molecular informatics. (Organic and biomolecular chemistry)
6. Large-Scale Systematic Analysis of 2D Fingerprint Methods and Parameters to Improve Virtual Screening Enrichments
7. ZINC - A Free Database of Commercially Available Compounds for Virtual Screening
8. Recognizing Pitfalls in Virtual Screening: A Critical Review
9. QSAR - How Good Is It in Practice? Comparison of Descriptor Sets on an Unbiased Cross Section of Corporate Data Sets
10. Effectiveness of 2D fingerprints for scaffold hopping.

Their papers

• Better Informed Distance Geometry: Using What We Know To Improve Conformation Generation (2015) — 682 citations
• Development of a Novel Fingerprint for Chemical Reactions and Its Application to Large-Scale Reaction Classification and Similarity (2015) — 182 citations
• Open-source platform to benchmark fingerprints for ligand-based virtual screening (2013) — 320 citations
• Big Data from Pharmaceutical Patents: A Computational Analysis of Medicinal Chemists' Bread and Butter. (2016) — 329 citations
• Heterogeneous Classifier Fusion for Ligand-Based Virtual Screening: Or, How Decision Making by Committee Can Be a Good Thing (2013) — 46 citations
• An open source chemical structure curation pipeline using RDKit (2020) — 673 citations
• Get Your Atoms in Order - An Open-Source Implementation of a Novel and Robust Molecular Canonicalization Algorithm (2015) — 131 citations
• Chemical Topic Modeling: Exploring Molecular Data Sets Using a Common Text-Mining Approach (2017) — 24 citations
• Corrections to "Development of a Novel Fingerprint for Chemical Reactions and Its Application to Large-Scale Reaction Classification and Similarity" (2015) — 3 citations