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 …

Drug design is a process driven by innovation and technological breakthroughs involving a
combination of advanced experimental and computational methods. A broad variety of …

Virtual screening can accelerate drug discovery by identifying promising candidates for
experimental evaluation. Machine learning is a powerful method for screening, as it can …

The quantitative structure activity relationship (QSAR) study is the most cited and reliable
computational technique used for decades to obtain information about a substituent's …

Abstract A series of 16 novel 1, 2, 4-triazine derivatives bearing hydrazone moiety (7a–7p)
have been designed, synthesized and evaluated for their activity to inhibit IL-1β and TNF-α …

Quantitative Structure Activity Relationship (QSAR) is an approach of mapping chemical
structure to properties. A significant development can be observed in the last two decades in …

p38 MAP kinase is a promising target for anti-inflammatory treatment. The classical kinase
inhibitors imatinib and sorafenib as well as BI-1 and BIRB-796 were reported to bind in the …

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 …

A new knowledge, structure, and sequence based strategy involving the effective
exploitation of the DFG-out conformation is delineated. A comprehensive analysis of the …