QSAR studies were performed to understand the structure activity relationship (SAR) and to build the computational model to predict newer inhibitors with improved potency. In this study, a library of thiophene-anthranilamide based inhibitors of factor Xa was used to develop QSAR model. The library was divided into two sets: Training and Test sets. QSAR Model consists of four descriptors with R-...

In continuing with the research program initiated by Llored and Harré of exploring the part/whole (mereological) discourses of chemistry, we analyse Quantitative Structure-Activity Relationships (QSAR) studies, which are widespread approaches for modeling substances’ properties. The study is carried out by analyzing a particular QSAR model, and it is found that different mereologies are needed:...

Gap junctions (GJs) made of connexin-43 (Cx43) are necessary for the conduction electrical impulses in heart. Modulation Cx43 GJ activity may be beneficial treatment cardiac arrhythmias and other dysfunctions. The search novel GJ-modulating agents using molecular docking allows accurate prediction binding affinities ligands, which, unfortunately, often poorly correlate with their potencies. obj...

QSAR for honey bee acute contact toxicity (ester derivatives) 1.2.Other related models: QSAR for honey bee acute contact toxicity (amine derivatives) QSAR for honey bee acute contact toxicity (amide derivatives) QSAR for honey bee acute contact toxicity (ether derivatives not containing amide groups) 1.3.Software coding the model: QSARModel 3.5.0 Molcode Ltd., Turu 2, Tartu, 51014, Estonia http...

1-[4-(2-Alkylaminoethoxy) phenylcarbonyl]-3,5-bis(arylidene)-4-piperidones are a novel class of potent cytotoxic agents. These compounds demonstrate low micromolar to submicromolar IC50 values against human Molt 4/C8 and CEM T-lymphocytes and murine leukemia L1210 cells. In this study, a comparative QSAR investigation was performed on a series of 3,5-bis (arylidene)-4-piperidones using differen...

A Quantitative Structure Activity Relationship (QSAR) study has been an attempted on a series of 88 N-aryl derivatives which display varied inhibitory activity towards both acetylcholinesterase (AChE) and butyrylcholinesterase (BChE), targets in Alzheimer's drug discovery. QSAR models were derived for 53 and 61 compounds for each target, respectively, with the aid of genetic function approximat...

A number of known antifungal pyrrole derivatives and some newly synthesized compounds (5-33) were tested in vitro against Mycobacterium tuberculosis CIP 103471. The majority of tested compounds were efficient antimycobacterial agents showing MIC values ranging from 0.5 to 32 microg/mL. A 3-D-QSAR study has been performed on these pyrrole derivatives to correlate their chemical structures with t...

Quantitative structure-activity relationship (QSAR) studies are useful computational tools often used in drug discovery research and in many scientific disciplines. In this study, a robust fragment-similarity-based QSAR (FS-QSAR) algorithm was developed to correlate structures with biological activities by integrating fragment-based drug design concept and a multiple linear regression method. S...

Several QSAR models have been developed using a linear optimization approach that enabled distinguishing metabolic substances isolated from human-, bacterial-, plant- and fungal- cells. Seven binary classifiers based on a k-Nearest Neighbors method have been created using a variety of 'inductive' and traditional QSAR descriptors that allowed up to 95% accurate recognition of the studied groups ...

Based on descriptors of n-octanol/water partition coefficients (logKow), molecular connectivity indices, and quantum chemical parameters, several QSAR models were built to estimate the soil sorption coefficients (logKoc) of substituted anilines and phenols. Results showed that descriptor logKow plus molecular quantum chemical parameters gave poor regression models. Further study was performed t...