the use of quantitative structure–activity relationships, since its advent, has becomeincreasingly helpful in understanding many aspects of biochemical interactions in drug research.this approach was utilized to explain the relationship of structure with biological activity ofantibacterial. for the development of new fungicides against, the quantitative structural–activityrelationship (qsar) an...

The data have been obtained from the Heme Oxygenase Database (HemeOxDB) and refined according to the 2D-QSAR requirements. These data provide information about a set of more than 380 Heme Oxygenase-1 (HO-1) inhibitors. The development of the 2D-QSAR model has been undertaken with the use of CORAL software using SMILES, molecular graphs and hybrid descriptors (SMILES and graph together). The 2D-...

Topological (2D) Fuzzy Pharmacophore Triplets (2DFPT), using the number of interposed bonds to measure separation between the atoms representing pharmacophore types, were employed to establish and validate Quantitative Structure-Activity Relationships (QSAR). Thirteen data sets for which state-of-the-art QSAR models were reported in literature were revisited in order to benchmark 2D-FPT biologi...

Two dimensional quantitative structure activity relationship (QSAR) study on series of substituted 2-azetidinone derivatives was performed by using V-LIFE MDS 3.0 software. Several statistical expression for 2D QSAR were developed using statistical methods like multiple regeression, principle component regression, partial least square regression etc. Out of several models, the best five 2D QSAR...

Benzo[c]phenanthridine (BCP) derivatives were identified as topoisomerase I (TOP-I) targeting agents with pronounced antitumor activity. In this study, hologram-QSAR, 2D-QSAR and 3D-QSAR models were developed for BCPs on topoisomerase I inbibitory activity and cytotoxicity against seven tumor cell lines including RPMI8402, CPT-K5, P388, CPT45, KB3-1, KBV-1and KBH5.0. The hologram, 2D, and 3D-QS...

Andrographolide derivatives were shown to inhibit alpha-glucosidase. To investigate the relationship between activities and structures of andrographolide derivatives, a training set was chosen from 25 andrographolide derivatives by the principal component analysis (PCA) method, and a quantitative structure-activity relationship (QSAR) was established by 2D and 3D QSAR methods. The cross-validat...

This paper provides an overview of recently developed two dimensional (2D) fragment-based QSAR methods as well as other multi-dimensional approaches. In particular, we present recent fragment-based QSAR methods such as fragment-similarity-based QSAR (FS-QSAR), fragment-based QSAR (FB-QSAR), Hologram QSAR (HQSAR), and top priority fragment QSAR in addition to 3D- and nD-QSAR methods such as comp...

Objective: Thiazolidine-2,4-dione (TZD) are the well known anti-diabetic scaffold. Very recently, several TZD based anti-cancer agents have came into limelight for treating mutant cancer forms. In order to establish and understand the relationship of biological activity with that of physiochemical parameters associated with the structure, twodimensional (2D-QSAR), group-based (G-QSAR), and thre...

Farnesyltranseferase inhibitors (FTIs) are one of the most promising classes of anticancer agents, but though some compounds in this category are in clinical trials there are no marketed drugs in this class yet. Quantitative structure activity relationship (QSAR) models can be used for predicting the activity of FTI candidates in early stages of drug discovery. In this study 192 imidazole-conta...

Topological descriptors of chemical structures (such as molecular connectivity indices) are widely used in Quantitative Structure-Activity Relationships (QSAR) studies. Unfortunately, these descriptors lack the ability to discriminate between stereoisomers, which limits their application in QSAR. To circumvent this problem, we recently introduced chirality descriptors derived from molecular gra...