Abstract Background The Chemistry Development Kit (CDK) is a widely used open source
cheminformatics toolkit, providing data structures to represent chemical concepts along with …

In the process of drug development, in vitro studies do not always adequately predict human-
specific drug responsiveness in clinical trials. Here, we applied the advantage of human …

Chemogenomics data generally refers to the activity data of chemical compounds on an
array of protein targets and represents an important source of information for building in …

The ability to interpret the predictions made by quantitative structure–activity relationships
(QSARs) offers a number of advantages. While QSARs built using nonlinear modeling …

Conformal prediction has been proposed as a more rigorous way to define prediction
confidence compared to other application domain concepts that have earlier been used for …

The last couple of decades has witnessed that an amalgamation of multidisciplinary
branches of science come together in the form of 'Bioinformatics' and made a substantial …

Background: There are a great number of tools that can be used in QSAR/QSPR studies;
they are implemented in several programs that are reviewed in this report. The usefulness of …

Quantitative structure-activity relationship (QSAR) has been instrumental in aiding medicinal
chemists and physical scientists in understanding how modification of substituents at …

Ethnopharmacological relevance Cassia auriculata (CA) is used as an antidiabetic therapy
in Ayurvedic and Siddha practice. This study aimed to understand the mode-of-action of CA …

Epigenetic drug discovery is a promising research field with growing interest in the scientific
community, as evidenced by the number of publications and the large amount of structure …