PMID: 11911694Mar 26, 2002Paper

New diversity calculations algorithms used for compound selection

Journal of Chemical Information and Computer Sciences
Sergei V TrepalinAndrey A Ivaschenko

Abstract

Some modifications were introduced into the previously described Centroid diversity sorting algorithm, which uses cosine similarity metric. The modified algorithm is suitable for the work with large databases on personal computers. For example, for diversity sorting of the database with the size greater than a million of records, less than 9 h are required (Pentium III, 800 MHz). The problem of selecting new compounds into the existing collection is examined to reach the maximum diversity of the collection. The article describes the new algorithm for the selection of heterocyclic compounds.

References

Aug 2, 1996·Journal of Medicinal Chemistry·D E PattersonL E Weinberger
Aug 2, 1996·Journal of Medicinal Chemistry·R D CramerA M Ferguson
Aug 15, 1998·Journal of Molecular Graphics & Modelling·M SnareyD J Wilton
Jan 15, 1999·Journal of Medicinal Chemistry·J MountA N Jain
Feb 24, 2001·Journal of Chemical Information and Computer Sciences·S V Trepalin, A V Yarkov
Aug 1, 1988·Journal of the American Chemical Society·R D CramerJ D Bunce

❮ Previous
Next ❯

Citations

Nov 18, 2005·Journal of Computer-aided Molecular Design·A VarnekV P Solov'ev
Nov 4, 2005·Journal of Computer-aided Molecular Design·Igor V TetkoTudor I Oprea
Dec 7, 2005·Journal of Computer-aided Molecular Design·Sergey Trepalin, Nikolay Osadchiy
Jun 13, 2009·Chemical Biology & Drug Design·Francis RobertJerry Pelletier
Jan 13, 2006·Molecular Diversity·Ana G MaldonadoBo-Tao Fan
Apr 6, 2019·Biomedit︠s︡inskai︠a︡ khimii︠a︡·O V TinkovO A Raevsky
Jul 26, 2008·Journal of Chemical Information and Modeling·Mosè CasalegnoEmilio Benfenati
Sep 26, 2006·Journal of Chemical Information and Modeling·Akos PappFerenc Darvas
Nov 11, 2008·Journal of Chemical Information and Modeling·Eleonora Gianti, Luca Sartori
Jul 23, 2002·Journal of Chemical Information and Computer Sciences·Jeffrey W GoddenJürgen Bajorath
Dec 9, 2010·ACS Medicinal Chemistry Letters·Jennifer VenhorstChris G Kruse
Jul 19, 2013·Journal of Chemical Information and Modeling·Sheng-Hung WangJohn Yu
May 16, 2018·Journal of Chemical Information and Modeling·Evgeny PutinAlex Zhavoronkov
Apr 30, 2011·Journal of Chemical Information and Modeling·Quan LiaoIan A Watson
Sep 23, 2003·Journal of Chemical Information and Computer Sciences·Konstantin V BalakinNikolay P Savchuk
Jun 25, 2005·Journal of Medicinal Chemistry·Peter Willett
Jul 28, 2005·Journal of Chemical Information and Modeling·Sorel Muresan, Jens Sadowski
Jul 25, 2006·Journal of Chemical Information and Modeling·Rajarshi GuhaTing Chen
Mar 23, 2004·Journal of Chemical Information and Computer Sciences·Alan R KatritzkyAlexandre Varnek
Nov 26, 2002·Journal of Chemical Information and Computer Sciences·Konstantin V BalakinNikolay P Savchuk
May 28, 2003·Journal of Chemical Information and Computer Sciences·Sergey V TrepalinNikolay P Savchuk

❮ Previous
Next ❯

Trending Feeds

COVID-19

Coronaviruses encompass a large family of viruses that cause the common cold as well as more serious diseases, such as the ongoing outbreak of coronavirus disease 2019 (COVID-19; formally known as 2019-nCoV). Coronaviruses can spread from animals to humans; symptoms include fever, cough, shortness of breath, and breathing difficulties; in more severe cases, infection can lead to death. This feed covers recent research on COVID-19.

Blastomycosis

Blastomycosis fungal infections spread through inhaling Blastomyces dermatitidis spores. Discover the latest research on blastomycosis fungal infections here.

Nuclear Pore Complex in ALS/FTD

Alterations in nucleocytoplasmic transport, controlled by the nuclear pore complex, may be involved in the pathomechanism underlying multiple neurodegenerative diseases including Amyotrophic Lateral Sclerosis and Frontotemporal Dementia. Here is the latest research on the nuclear pore complex in ALS and FTD.

Applications of Molecular Barcoding

The concept of molecular barcoding is that each original DNA or RNA molecule is attached to a unique sequence barcode. Sequence reads having different barcodes represent different original molecules, while sequence reads having the same barcode are results of PCR duplication from one original molecule. Discover the latest research on molecular barcoding here.

Chronic Fatigue Syndrome

Chronic fatigue syndrome is a disease characterized by unexplained disabling fatigue; the pathology of which is incompletely understood. Discover the latest research on chronic fatigue syndrome here.

Evolution of Pluripotency

Pluripotency refers to the ability of a cell to develop into three primary germ cell layers of the embryo. This feed focuses on the mechanisms that underlie the evolution of pluripotency. Here is the latest research.

Position Effect Variegation

Position Effect Variagation occurs when a gene is inactivated due to its positioning near heterochromatic regions within a chromosome. Discover the latest research on Position Effect Variagation here.

STING Receptor Agonists

Stimulator of IFN genes (STING) are a group of transmembrane proteins that are involved in the induction of type I interferon that is important in the innate immune response. The stimulation of STING has been an active area of research in the treatment of cancer and infectious diseases. Here is the latest research on STING receptor agonists.

Microbicide

Microbicides are products that can be applied to vaginal or rectal mucosal surfaces with the goal of preventing, or at least significantly reducing, the transmission of sexually transmitted infections. Here is the latest research on microbicides.