Bioremediation is the degradation potential of microorganisms to dissimilate the complex
chemical compounds from the surrounding environment. The genetics and biochemistry of …

Pesticide pollution in recent times has emerged as a grave environmental problem
contaminating both aquatic and terrestrial ecosystems owing to their widespread use …

A key question confronting computational chemists concerns the preferable ligand geometry
that fits complementarily into the receptor pocket. Typically, the postulated 'bioactive'3D …

ABSTRACT Introduction: Predictive Quantitative Structure–Activity Relationship (QSAR)
modeling has become an essential methodology for rapidly assessing various properties of …

Modern QSAR approaches have wide practical applications in drug discovery for designing
potentially bioactive molecules. If such models are based on the use of 2D descriptors …

The well-known concept of quantitative structure–activity relationships (QSAR) has been
gaining significant interest in the recent years. Data, descriptors, and algorithms are the …

The role of molecular modeling in drug design has experienced a significant revamp in the
last decade. The increase in computational resources and molecular models, along with …

In this study we compare the three algorithms for the generation of conformer ensembles
Biovia BEST, Schrödinger Prime macrocycle sampling (PMM) and Conformator (CONF) form …

Although heterogeneous photocatalysis has shown promising results in degradation of
contaminants of emerging concern (CECs), the mechanistic implications related to structural …

BACKGROUND Meat fraud and adulteration incidents occur frequently in almost all regions
of the globe, especially with the increase in the world's population. To ensure the …