Targeted Libraries

Databases of Targeted Libraries from TOSLab are available here.

Prediction of biological activity for some compounds from Collection has been carried out within three independent 3D QSAR algorithms such as BiS (Biological Substrate Search), ConGO (Continual Grid Overlap), ConEx (Continual Exterior) and four small libraries of compounds were elucidated:

720 potential inhibitors of cycline-dependent kinase CDK4 selected /potential anti-tumor agents/
462 potential inhibitors of p38 MAP kinase (Mitogen Activated Protein kinase)
52 potential inhibitors of alternative binding site for p38 MAP kinase /potential anti-inflammators and anti-rheumatics/
198 potential inhibitors of HIV1 protease picked using virtual screening methods /potential anti-AIDS drugs/

Indeed, we offer you the targeted libraries of compounds.

References (algoritm):

1. Potemkin V. A., Bartashevich E. V., Grishina M. A., Guccione S. An Alternative Method for 3D-QSAR and the Alignment of Molecular Structures: BiS (Biological Substrate Search). in: Rational Approaches to Drug Design // H.D.Holtje, W.Sippl (eds.).- Barcelona: Prous Science Publishers, 2001.- P. 349-353.

2. Potemkin V.A., Grishina M.A., Belik A.V., Chupakhin O.N. Quantitative Relationship Between Structure and Antibacterial Activity of Quinolone Derivatives. // Pharm. Chem. J., 2002, 36, 1, 22-25.

3. Potemkin V.A., Arslambekov R.M., Bartashevich E.V., Grishina M.A., Belik A.V., Perspicace S., Guccione S. Multiconformational Method for Analyzing the Biological Activity of Molecular Structures. // J. Struct. Chem., 2002, 43, 1, 1045-1049.

4. Mikuchina K., Potemkin V., Grishina M., Laufer S. 3D QSAR analysis and pharmacophore modelling of p38 MAP kinase inhibitors using BiS algorithm. // Arch. Pharm. Pharm. Med. Chem., 2002, 335, 1, C74.

5. Potemkin V.A., Grishina M.A., Fedorova O.V., Rusinov G.L., Ovchinnikova I.G., Ishmetova R.I. Theoretical Investigation of the Antituberculous Activity of Membranotropic Podands. // Pharm. Chem. J., 2003, 37, 9, 468-472.