The reproducibility of experiments has been a long standing impediment for further scientific
progress. Computational methods have been instrumental in drug discovery efforts owing to …

The interplay between life sciences and advancing technology drives a continuous cycle of
chemical data growth; these data are most often stored in open or partially open databases …

Targeting the signaling pathway of the Vascular endothelial growth factor receptor-2 is a
promising approach that has drawn attention in the quest to develop novel anti-cancer drugs …

The SARS-CoV-2 3CLpro is a critical target for COVID-19 therapeutics due to its role in viral
replication. We employed a screening pipeline to identify novel inhibitors by combining …

The objective of this study is to recognize the potential traditional Chinese medicinal
compound by virtual screening and docking analysis for the amyloid-beta disaggregation …

With about 400,000 annual deaths worldwide, malaria remains a public health burden in
tropical and subtropical areas, especially in low-income countries. Selection of drug …

The acquired drug resistance by Mycobacterium tuberculosis (M. tuberculosis) to antibiotics
urges the need for developing novel anti-M. tuberculosis drugs that possess novel …

The pharmaceutical industry has been a major player in improving life expectancies and
driving chemistry employment. While computational chemistry tools increasingly guide …

The popularity of the Python programming language in chemistry is growing every year.
Python provides versatility, simplicity, and a rich ecosystem of libraries, making it the …

Artificial intelligence (AI), or deep learning (DL), approaches have already found their way
into our everyday lives. Furthermore, these methods are a central part of research in the life …