Vilnius University, Institute of Biotechnology (Lithuania)
Publications
Browsing Publications by Submit Date

Browsing Publications by Submit Date

QsarDB Repository

Browsing Publications by Submit Date

Showing items 1-2 of 2

Raskevicius, V.; Kairys, V. Comparison of performance of docking, LIE, metadynamics and QSAR in predicting binding affinity of benzenesulfonamides. Curr. Comput.-Aided Drug Des. 2015, 3, 237-244.

Published: Vytautas Raškevičius (2016-02-26)

Abstract: The design of inhibitors specific for one relevant carbonic anhydrase isozyme is the major challenge in the new therapeutic agents development. Comparative computational chemical structure and biological activity relationship studies on a series of carbonic anhydrase II inhibitors, benzenesulfonamide derivatives, bearing pyrimidine moieties are reported in ...

Regression
Karpavičienė, I.; Valiulienė, G.; Raškevičius, V.; Lebedytė, I.; Brukštus, A.; Kairys, V.; Navakauskienė, R.; Čikotienė, I. Synthesis and antiproliferative activity of α-branched α,β-unsaturated ketones in human hematological and solid cancer cell lines. Eur. J. Med. Chem. 2015, 98, 30–48.

Published: Vytautas Raškevičius (2016-03-01)

Abstract: A series of a-branched a,b-unsaturated ketones were prepared via boron trifluoride etherate mediated reaction between arylalkynes and carboxaldehydes. The evaluation of the antiproliferative activity over hematological (NB4) and solid cancer (A549, MCF-7) cell lines provided a structure-activity relationship. 5-Parameter QSAR equations were built which were ...

Regression

Showing items 1-2 of 2

Search

Chemical search

Advanced Search

Browse

All of QsarDB
Communities & Collections By Submit Date Authors Titles Journals Endpoints Species Descriptor calculation software Modeling software Model type
This Collection
By Submit Date Authors Titles Journals Endpoints Species Descriptor calculation software Modeling software Model type

My Account