LabCompass

Jonathan Fine

Computer Science · Purdue University West Lafayette

OpenAlex ORCID
Established · publishing since 1967
Computational Drug Discovery MethodsMetabolomics and Mass Spectrometry StudiesAdvanced Combinatorial MathematicsGeometric and Algebraic TopologyProtein Structure and Dynamics

Publications

155

Citations

2,916

Est. group size

~8

Recurring co-author estimate

Active years

60

Publishing since 1967

Research summary
AI-generated

Jonathan Fine's recent work focuses on applying machine learning to pharmaceutical chemistry, particularly predicting how molecules behave in liquid chromatography (a lab technique used to separate and purify chemical compounds). This includes building models to predict 'retention time' (how long a compound takes to pass through a chromatography column), developing software tools for optimizing chemical experiments and organizing large chemical libraries, and studying drug purification and stability. Some earlier and tangential publications touch on toxicology, environmental health, and unrelated topics like typesetting software and aesthetics.

Machine learning for chemistryLiquid chromatography and retention time predictionPharmaceutical purification and formulationCheminformatics software toolsDrug stability and toxicology

Publication output was higher and more variable earlier in the decade (peaking around 2020) but has settled into a steadier, lower rate of roughly 5-8 papers per year in the most recent five years.

Generated by claude-sonnet-5 from public bibliographic data · Jul 20, 2026

Publication cadence
Publications per year over the last 10 years — averaging 5.4/year recently
2017: 6 publications172018: 15 publications182019: 13 publications192020: 22 publications22202021: 8 publications212022: 8 publications222023: 5 publications232024: 5 publications242025: 8 publications252026: 1 publication26
Recent publications
Publishes in
  • ChemRxiv×20
  • TUGboat×7
  • bioRxiv (Cold Spring Harbor Laboratory)×6
  • arXiv (Cornell University)×4
  • Journal of Chemical Information and Modeling×3
Similar researchers
By research-topic overlap

This profile was generated automatically from public scholarly data (OpenAlex). Group size and activity levels are estimates derived from co-authorship patterns.

Last updated Jul 20, 2026.

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