Simon K. Kearsley

Merck & Co., Inc., Rahway, NJ, USA (United States) — United States

Computer Science · Physical Sciences

17h-index2.6kcitations31works0.02yr avg
OpenAlex↗Google Scholar↗Lab page↗

Accepting Students?

No reports yet. Know if this professor is taking students?

Research Topics

Computational Drug Discovery Methods(16), Chemical Synthesis and Analysis(10), Analytical Chemistry and Chromatography(6), Click Chemistry and Applications(5), Molecular spectroscopy and chirality(5)

Publications31 total

Dynamic control of allosteric antagonism of leukocyte function antigen‐1 and intercellular adhesion molecule‐1 interaction
Proteins Structure Function and Bioinformatics·2006· 11 cited
Reagent Selector: Using Synthon Analysis to Visualize Reagent Properties and Assist in Combinatorial Library Design.
ChemInform·2005Open Access
Web Enabling Technology for the Design, Enumeration, Optimization and Tracking of Compound Libraries
Current Topics in Medicinal Chemistry·2005· 16 cited
Reagent Selector:  Using Synthon Analysis to Visualize Reagent Properties and Assist in Combinatorial Library Design
Journal of Chemical Information and Modeling·2005· 5 cited
Similarity to Molecules in the Training Set Is a Good Discriminator for Prediction Accuracy in QSAR
Journal of Chemical Information and Computer Sciences·2004· 290 cited
ChemInform Abstract: Protocols for Bridging the Peptide to Nonpeptide Gap in Topological Similarity Searches.
ChemInform·2001
Protocols for Bridging the Peptide to Nonpeptide Gap in Topological Similarity Searches
Journal of Chemical Information and Computer Sciences·2001· 136 cited
Comparison of Knowledge-Based and Distance Geometry Approaches for Generation of Molecular Conformations
Journal of Chemical Information and Computer Sciences·2001· 50 cited
Latent Semantic Structure Indexing (LaSSI) for Defining Chemical Similarity
Journal of Medicinal Chemistry·2001· 30 cited
Chemical Similarity Searches Using Latent Semantic Structural Indexing (LaSSI) and Comparison to TOPOSIM
Journal of Medicinal Chemistry·2001· 20 cited
Designing targeted libraries with genetic algorithms
Journal of Molecular Graphics and Modelling·2000· 3 cited
Designing targeted libraries with genetic algorithms
Journal of Molecular Graphics and Modelling·2000· 47 cited
SQ:  A Program for Rapidly Producing Pharmacophorically Relevent Molecular Superpositions
Journal of Medicinal Chemistry·1999· 106 cited
New problems that should be addressed in the next ten years 7
1999· 1 cited
Panel Discussion: New Problems that Should be Addressed in the Next Ten Years
˜The œIMA volumes in mathematics and its applications·1999
Chemical Similarity Using Geometric Atom Pair Descriptors
Journal of Chemical Information and Computer Sciences·1996· 179 cited
Chemical Similarity Using Physiochemical Property Descriptors
Journal of Chemical Information and Computer Sciences·1996· 265 cited
Using similarity searches over databases of estimated 13C NMR spectra for structure identification of natural product compounds
Analytica Chimica Acta·1995· 14 cited
Using a Genetic Algorithm To Suggest Combinatorial Libraries
Journal of Chemical Information and Computer Sciences·1995· 179 cited
Flexibases: A way to enhance the use of molecular docking methods
Journal of Computer-Aided Molecular Design·1994· 115 cited
page 1 of 2Next →

Frequent Co-authors

Robert P. Sheridan(16), Bradley P. Feuston(6), Eugene M. Fluder(5), Dennis Underwood(4), Suresh B. Singh(4), Joseph Culberson(4), Mitchell D. Miller(3), Ralph T. Mosley(3), Robert B. Nachbar(3), Subhas J. Chakravorty(3), Bryan Kraker(3), Vladimir N. Maiorov(2), Michael D. Miller(2), Richard Hull(2), John F. Conway(2), Joseph Forbes(2), Gordon M. Crippen(2), Garland R. Marshall(2), Phil Portoghese(2), Jeff Blaney(2)