Artificial intelligence (AI) has recently emerged as a unique developmental influence that is
playing an important role in the development of medicine. The AI medium is showing the …

Highlights•Six commonly used machine learning methods in QSAR models are
summarized.•Newly developed combinatorial QSAR and hybrid QSAR methods are …

The latest developments in artificial intelligence (AI) have arrived into an existing state of
creative tension between computational and medicinal chemists. At their most productive …

The drug discovery process from hit-to-lead has been a challenging task that requires
simultaneously optimizing numerous factors from maximizing compound activity, efficacy to …

Pattern recognition, machine learning and artificial intelligence approaches play an
increasingly important role in rational drug design, screening and identification of candidate …

The emergence of Artificial Intelligence (AI) in drug discovery marks a pivotal shift in
pharmaceutical research, blending sophisticated computational techniques with …

By harnessing artificial intelligence (AI) algorithms and machine learning techniques, the
entire drug discovery process stands to undergo a profound transformation, offering a …

We are pleased to introduce the Special Issue “Artificial Intelligence in Drug Discovery”
highlighting the emerging role of artificial intelligence (AI) in pharmaceutical research. A …

The continuous implementation of Artificial Intelligence (AI) in multiple scientific domains
and the rapid advancement in computer software and hardware, along with other …

When medicinal chemistry was born a hundred years ago, a drug design methodology was
expected to be based on the knowledge of the relations among chemistry, biology and …