Structure-based drug design is becoming an essential tool for faster and more cost-efficient
lead discovery relative to the traditional method. Genomic, proteomic, and structural studies …

Natural products (NPs) are primarily recognized as privileged structures to interact with
protein drug targets. Their unique characteristics and structural diversity continue to marvel …

In the past, data in which science and engineering is based, was scarce and frequently
obtained by experiments proposed to verify a given hypothesis. Each experiment was able …

Reducing the burden of infectious diseases that affect people in the develo** world
requires sustained collaborative drug discovery efforts. The quality of the chemical starting …

Highlights•Evolution of Bayer's in silico ADMET platform, modelling pharmacokinetic and
physicochemical endpoints.•Application of machine learning, deep learning and artificial …

Inadequate dosing and incomplete treatment regimens, coupled with the ability of the
tuberculosis bacilli to cause latent infections that are tolerant of currently used drugs, have …

The concept of drug-likeness, established from the analyses of the physiochemical
properties or/and structural features of existing small organic drugs or/and drug candidates …

The application of guidelines linked to the concept of drug-likeness, such as the'rule of five',
has gained wide acceptance as an approach to reduce attrition in drug discovery and …

With an increasing interest in RNA therapeutics and for targeting RNA to treat disease, there
is a need for the tools used in protein-based drug design, particularly DOCKing algorithms …

Since the early 1990s, several technological and scientific advances—such as
combinatorial chemistry, high-throughput screening and the sequencing of the human …