Sotabase

Career

· Co-founder and Lead Engineer, Berry Fertility
· Co-founder and Engineer, Early Works
· Contributor to GitHub Copilot Labs, GitHub
· Irrelevant for work history

Publications (69)

Better Informed Distance Geometry: Using What We Know To Improve Conformation Generation
Journal of Chemical Information and Modeling · 2015
608
cited
An open source chemical structure curation pipeline using RDKit
Journal of Cheminformatics · 2020
528
cited
Big Data from Pharmaceutical Patents: A Computational Analysis of Medicinal Chemists' Bread and Butter.
Journal of Medicinal Chemistry · 2016
309
cited
Open-source platform to benchmark fingerprints for ligand-based virtual screening
Journal of Cheminformatics · 2013
302
cited
Bringing the MMFF force field to the RDKit: implementation and validation
Journal of Cheminformatics · 2014
216
cited
What's What: The (Nearly) Definitive Guide to Reaction Role Assignment
Journal of Chemical Information and Modeling · 2016
196
cited
KNIME for reproducible cross-domain analysis of life science data.
Journal of Biotechnology · 2017
182
cited
Similarity maps - a visualization strategy for molecular fingerprints and machine-learning methods
Journal of Cheminformatics · 2013
181
cited
The Orbital Origins of Magnetism: From Atoms to Molecules to Ferromagnetic Alloys.
Angewandte Chemie · 2000
178
cited
Development of a Novel Fingerprint for Chemical Reactions and Its Application to Large-Scale Reaction Classification and Similarity
Journal of Chemical Information and Modeling · 2015
171
cited
Improving Conformer Generation for Small Rings and Macrocycles Based on Distance Geometry and Experimental Torsional-Angle Preferences
Journal of Chemical Information and Modeling · 2020
161
cited
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‡
1997
155
cited
The TiNiSi Family of Compounds: Structure and Bonding
1998
149
cited
GHOST: Adjusting the Decision Threshold to Handle Imbalanced Data in Machine Learning
Journal of Chemical Information and Modeling · 2021
141
cited
Get Your Atoms in Order - An Open-Source Implementation of a Novel and Robust Molecular Canonicalization Algorithm
Journal of Chemical Information and Modeling · 2015
123
cited
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
111
cited
The Four-Connected Net in the CeCu(2) Structure and Its Ternary Derivatives. Its Electronic and Structural Properties.
Inorganic Chemistry · 1996
106
cited
Using Information from Historical High-Throughput Screens to Predict Active Compounds
Journal of Chemical Information and Modeling · 2014
77
cited
Secondary Bonding between Chalcogens or Pnicogens and Halogens
1998
74
cited
RDKit: Open-source cheminformatics. Release 2014.03.1
2014
51
cited
Sotabase
Irene Landrum | Researcher Profile | Sotabase | Sotabase