Jove
Visualize
Contact Us
JoVE
x logofacebook logolinkedin logoyoutube logo
ABOUT JoVE
OverviewLeadershipBlogJoVE Help Center
AUTHORS
Publishing ProcessEditorial BoardScope & PoliciesPeer ReviewFAQSubmit
LIBRARIANS
TestimonialsSubscriptionsAccessResourcesLibrary Advisory BoardFAQ
RESEARCH
JoVE JournalMethods CollectionsJoVE Encyclopedia of ExperimentsArchive
EDUCATION
JoVE CoreJoVE BusinessJoVE Science EducationJoVE Lab ManualFaculty Resource CenterFaculty Site
Terms & Conditions of Use
Privacy Policy
Policies

Related Experiment Videos

IcePick: a flexible surface-based system for molecular diversity

J Mount1, J Ruppert, W Welch

  • 1Axys Pharmaceuticals, 180 Kimball Way, South San Francisco, California 94080, USA.

Journal of Medicinal Chemistry
|January 15, 1999
PubMed
Summary
This summary is machine-generated.

Related Concept Videos

You might also read

Related Articles

Articles linked to this work by shared authors, journal, and citation graph.

Sort by
Same author

Contemporary perspectives and debates in student ultrasound education: exploring didactic elements and theoretical aspects.

BMC medical education·2026
Same author

Increased pericardial adipose tissue and cardiometabolic risk in patients with schizophrenia versus healthy controls.

European archives of psychiatry and clinical neuroscience·2017
Same author

Fatal PML associated with efalizumab therapy: insights into integrin αLβ2 in JC virus control.

Neurology·2012
Same author

Audit of sudden deaths in the accident and emergency department of a tertiary hospital in Trinidad and Tobago.

The West Indian medical journal·2011
Same author

Functional characterization of a single nucleotide polymorphism in the 5' UTR region of the bovine toll-like receptor 4 gene.

Developments in biologicals·2008
Same author

Pharmacokinetics/genotype associations for major cytochrome P450 enzymes in native and first- and third-generation Japanese populations: comparison with Korean, Chinese, and Caucasian populations.

Clinical pharmacology and therapeutics·2008
Same journal

A Melatonin-Catechol Hybrid Molecule Prolongs Lifespan via Regulating ROS and Reprogramming Mitochondrial Metabolism.

Journal of medicinal chemistry·2026
Same journal

Discovery of SD-2301 as a Highly Potent and Selective PROTAC STAT3 Degrader Capable of Achieving Complete Tumor Regression with Single Administration.

Journal of medicinal chemistry·2026
Same journal

GID4-Recruiting PROTACs for BRD4 Degradation Overcome Resistance Driven by CRBN and VHL Deficiency.

Journal of medicinal chemistry·2026
Same journal

Alpha-Particle Therapy with an Actinium-225 Labeled Bivalent Inhibitor of Prostate-Specific Membrane Antigen is Therapeutically Efficacious in a Mouse Model of Prostate Cancer.

Journal of medicinal chemistry·2026
Same journal

Development of Telmisartan Platinum(IV) Complexes for Antimetastatic Therapy: Targeting EMT and Tumor Immunity through Suppressing AT1R.

Journal of medicinal chemistry·2026
Same journal

Library Docking for Cannabinoid-2 Receptor Ligands.

Journal of medicinal chemistry·2026
See all related articles

IcePick computationally selects diverse molecule sets by measuring surface feature dissimilarity, considering flexibility. This fast, implementable system aids in selecting reactants for large combinatorial libraries.

Area of Science:

  • Computational chemistry
  • Cheminformatics
  • Drug discovery

Background:

  • Selecting diverse molecular sets is crucial for drug discovery and chemical library design.
  • Existing methods for assessing molecular diversity may not fully capture structural nuances or computational efficiency.

Purpose of the Study:

  • To introduce IcePick, a novel computational system for selecting diverse sets of molecules.
  • To evaluate IcePick's dissimilarity measure and diversity metric against established approaches.

Main Methods:

  • IcePick computes molecular dissimilarity based on surface-accessible features, incorporating conformational flexibility.
  • Intrinsic set diversity is determined using a spanning tree derived from pairwise dissimilarities.

Main Results:

Related Experiment Videos

  • IcePick's dissimilarity measure shows advantages over traditional 2D topological methods.
  • The spanning tree diversity metric is a viable alternative to common variance techniques.
  • The system is computationally efficient and easy to implement.

Conclusions:

  • IcePick provides an effective and efficient method for selecting diverse molecular sets.
  • The system's speed and ease of implementation make it suitable for large-scale applications, such as combinatorial library design.