The recently introduced non-stochastic and stochastic bond-based linear indices are been generalized to codify chemical structure information for chiral drugs, making use of a trigonometric 3D-chirality correction factor. These improved modified descriptors are applied to several well-known data sets to validate each one of them. Particularly, Cramer's steroid data set has become a benchmark fo...

Three-dimensional quantitative structure-activity relationships (3D-QSAR) analyses are methods correlating a pharmacological property with a mathematical representation of a molecular property distribution around three-dimensional molecular models for a set of congeners. 3D-QSAR methods are known to be highly sensitive to ligand conformation and alignment method. The current study collects 32 u...

Topological indices play an important role in Mathematical Chemistry especially in the quantitative structure-property relationship (QSPR) and quantitative structureactivity relationship (QSAR). Recent research indicates that the augmented Zagreb index (AZI) possess the best correlating ability among several topological indices. The main purpose of the current study is to establish some mathema...

This paper is concerned with the use of AI techniques in ecology. More specifically, we present a novel application of inductive logic programming (ILP) in the area of quantitative structure-activity relationships (QSARs). The activity we want to predict is the biodegradability of chemical compounds in water. In particular, the target variable is the half-life for aerobic aqueous biodegradation...

Molecular activities can be predicted by Quantitative Structure Activity Relationship (QSAR). Because of the high cost of experiments, the number of drug molecules with known activity is much less than that of unknown, to predict molecular activities utilising unlabelled instances will be an interesting issue. Here, Semi-Supervised Learning (SSL) is introduced and a SSL method, Co-Training is i...

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...

It has long been a problem with all docking routines to find a scoring function that optimizes not only the chances of successfully predicting the binding mode of a putative binder, but which also tries to broadly reflect the potential binding affinity of the ligand with the modelled receptor. When the many approximations made when performing any docking run are taken into account – often of a ...

A new metric for the evaluation of model performance in the field of virtual screening and quantitative structure– activity relationship applications is described. This metric has been termed the power metric and is defined as the fraction of the true positive rate divided by the sum of the true positive and false positive rates, for a given cutoff threshold. The performance of this metric is c...

In the present study quantitative structure activity relationship studies were performed on a series of N-{(1H-Benzo[d] Imidazol-1-yl) (Phenyl) Methylene} Benzenamine analogues as antifungal activity using Chem Office ultra 8.0.3. Multiple linear regression analysis was performed to derive quantitative structure activity relationship models which were further evaluated internally as well as ext...

Compounds with antimicrobial activity have gained much attention in research due to the outbreak of coronavirus disease 2019 (COVID-19). Quaternary ammonium salts (QASs) are an emerging group antibacterial agents that used as disinfectants. Many studies been carried out involving applications QASs antifouling for inhibition biofilm growth on medical implants and antibacterials surfaces aquatic ...