Drug designing and development is an important area of research for pharmaceutical
companies and chemical scientists. However, low efficacy, off-target delivery, time …

Traditional drug design requires a great amount of research time and developmental
expense. Booming computational approaches, including computational biology, computer …

Artificial intelligence (AI) is becoming an integral part of drug discovery. It has the potential to
deliver across the drug discovery and development value chain, starting from target …

Abstract Knowledge of the underpinnings of cancer initiation, progression and metastasis
has increased exponentially in recent years. Advanced “omics” coupled with machine …

Molecular docking predicts whether and how small molecules bind to a macromolecular
target using a suitable 3D structure. Scoring functions for structure‐based virtual screening …

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 …

The coronavirus disease 2019 (COVID-19) pandemic caused by severe acute respiratory
syndrome coronavirus 2 (SARS-CoV-2) has infected over 7.1 million people and led to over …

Disturbances of lipid homeostasis in cells provoke human diseases. The elucidation of the
underlying mechanisms and the development of efficient therapies represent formidable …

Effective drug discovery contributes to the treatment of numerous diseases but is limited by
high costs and long cycles. The Quantitative Structure–Activity Relationship (QSAR) method …

Inspired by the fourth industrial revolution (4IR) and digital transformation (DT), the Internet-
of-Things (IoT) and artificial intelligence (AI) have become valuable tools in the oil/gas …