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  OTAVA LTD. PRESENTS NEW PROTO-ONCOGENE TYROSINE-PROTEIN KINASE ABL1 FOCUSED LIBRARY

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Author Topic:   OTAVA LTD. PRESENTS NEW PROTO-ONCOGENE TYROSINE-PROTEIN KINASE ABL1 FOCUSED LIBRARY
grischenko
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posted 09-08-2009 08:39 AM     Click Here to See the Profile for grischenko   Click Here to Email grischenko     Edit/Delete Message Reply w/Quote
This library has been created as a part of a project aimed at designing of a large set of protein kinase focused libraries. Taking its origin from of OTAVA’s in-house collection of 500,000 compounds, this ABL1 focused library is composed of 2048 compounds which were selected by computational estimation of their interaction with one specific member in a protein kinase family (sharp-focusing approach).
Our library design method has been created to model a physical process of molecular binding as accurately as it is possible in today’s science.

To prepare this focused library, our scientists have implemented a number of crucial improvements of a calculation algorithm which include:
• specific charge assignment method as well as
• unique force field and scoring functions

Using these improvements, this ABL1 focused library has been designed with powerful combination of:
• drug-likeness filtering,
• molecular docking,
• re-scoring, and
• key intermolecular hydrogen bond detection

Moreover, to enhance the result our experts visually inspected about 10,000 top-ranked docked complexes and select only those compounds that both computer software and scientists suggested to be the most promising as ABL1 inhibitors.

As a result, this ABL1 focused library is an excellent and essential starting point in a drug discovery program.


Selected references:

[1] Yakovenko et al. Kirchhoff atomic charges fitted to multipole moments: implementation for a virtual screening system. Journal of Computational Chemistry 2008, 29 (8), 1332-1343.

[2] Yakovenko et al. The new method of distribution integrals evaluations for high throughput virtual screening. Ukrainica Bioorganica Acta 2007, 5 (1), 52-62.

[3] Golub et al. Evaluation of 3-Carboxy-4(1H)-quinolones as Inhibitors of Human Protein Kinase CK2. Journal of Medicinal Chemistry 2006, 49 (22), 6443-6450.

[4] Yakovenko et al. Application of distribution function of rotation and translation degrees of freedom for CK2 inhibitors Ki estimation. Ukrainica Bioorganica Acta 2006, 4 (2), 47-55.

About OTAVA

OTAVA provides compound libraries for screening and it offers custom synthesis and molecular modeling services, targeted compound libraries and protein kinase inhibitors, prescreened anticancer compounds, peptide and chromogenic substrates. The company also supplies fine organic chemicals including unique building blocks for combinatorial synthesis. OTAVA is also one of the leaders in design and development of fluorescent probes, kits and reagents.


Company contact information:

OTAVA Ltd.
150 Zabolotnogo St.
Kyiv 143, 03143
Ukraine
Tel./Fax: +380 44 5222458
info@otavachemicals.com


OTAVA – North American Division
55 Ellerslie Ave., Suite 524
Toronto, Ontario, M2N 1X9
Canada
Tel.: 1-416-305-9979
Fax: 1-866-881-9921 (Toll-free in US & Canada)
north.america@otavachemicals.com
Web-site: http://www.otavachemicals.com

IP: 217.27.154.230

All times are ET (US)

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