It has been a long-held assumption in ligand-based virtual screening that the bioactive conformation of a molecule is privileged. The assumption is that superior performance in 3D searching (pharmacophores, shape similarity) should be obtained when using the bioactive conformation of a query molecule for searching for other active molecules. A parallel assumption has been that extensive samplin...

A new method for 3-D similarity is presented based on the multiple potential 4-point 3-D pharmacophores expressed by ligands and complementary to receptors. These are calculated for ligands taking conformational flexibility into account, and for receptors through the use of complementary site-points. Through this common frame of reference both ligand-ligand and ligand-receptor similarity studie...

Here, we describe further cytotoxic studies and reverse pharmacophore mapping (pharmacophore profiling) for bis-triazoles MS44-53, which were designed synthesized previously to stabilize the G-quadruplex nucleic acids capable of being formed at telomeric region promoter sequences genes involved in cellular proliferation oncogenes. Pharmacophore-based activity profiling screen demonstrated some ...

A series of 3-Amantadinyl-2-[(4-amino-3-aryl-5-ylthio)-1,2,4-triazolo]methyl)quinazolin-4-one 5(a-i) were prepared by the reaction of 3-Amantadinyl-2-[(4-acetamido-3-aryl-5-ylthio)-1,2,4-triazolo]methyl)quinazolin-4-one 4(a-i) with various 3-aryl-4-acetamido-5-mercapto triazoles. The compounds 5(a-i) biologically evaluated for their antiinflammatory and antibacterial activities.Structures of th...

The chemical information that is present in a set of compounds is rarely fully exploited. This is mostly because no descriptor set can capture all biologically important features. As a result, valuable chemical knowledge can thus stay hidden from hypothesis-based drug design. The simplest form of a structure-activity relationship (SAR) is a substructure that predisposes compounds towards reduce...

Division of Applied Life Science (BK21 Program), Plant Molecular Biology and Biotechnology Research Center (PMBBRC), Gyeongsang National University (GNU), Jinju 660-701, Korea. *E-mail: [email protected] †Bio Computing Major, Korean German Institute of Technology, Seoul 157-033, Korea ‡Division of Quality of Life, Center of Bioanalysis, Korea Research Institute of Standards and Science (KRISS), D...

The National Cancer Institute of the U.S.A. maintains a repository of about 500,000 chemicals which it has tested at some time for anticancer activity. As new chemotherapeutic targets present themselves, methods have been developed by which this large database can be re-examined without resorting to expensive high-volume biological screening. Electronic screening, the method described in this p...