Docking is commonly applied to drug design efforts, especially high-throughput virtual
screenings of small molecules, to identify new compounds that bind to a given target …

Drug discovery is mostly guided by innovative and knowledge by the application of
experimental and computational approaches. Quantitative structure-activity relationships …

Resistance to folate antagonists is caused by mutations in the dihydrofolate reductase
(DHFR) genes. These mutations affect the amino acids at positions 51, 59, 108 and 164 of …

Although the synthetic utility of asymmetric phase-transfer catalysis continues to expand, the
number of proven catalyst types and design criteria remains limited. At the origin of this …

Comparative molecular field analysis (CoMFA), introduced in 1988, was the first 3-D QSAR
method ever published and sold. Since then thousands of application, articles and citation …

Force fields for drug-like small molecules play an essential role in molecular dynamics
simulations and binding free energy calculations. In particular, the accurate generation of …

Protein kinases associated with cancer genes play vital role in angiogenesis, invasion,
motility, proliferation, and survival. Therefore, cancer prevention/treatment, targeting kinases …

Abstract Biginelli 1, 4-dihydropyrimidines are extensively screened for their potential
anticancer activity in the last decade. In this context, a series of Biginelli 1, 4 …

Computational chemistry is playing an increasingly important role in drug design and
discovery, structural biology, and quantitative structure–activity relationship (QSAR) studies …

Mutations in the p53 gene are common and occur in over 50% of all cancers, as it is
involved in DNA damage repair, cell cycle regulation and apoptosis. Moreover, the p53 …