Artificial intelligence (AI), and, in particular, deep learning as a subcategory of AI, provides
opportunities for the discovery and development of innovative drugs. Various machine …

Neurological disorders significantly outnumber diseases in other therapeutic areas.
However, developing drugs for central nervous system (CNS) disorders remains the most …

Molecular docking computationally predicts the conformation of a small molecule when
binding to a receptor. Scoring functions are a vital piece of any molecular docking pipeline …

New drug production, from target identification to marketing approval, takes over 12 years
and can cost around $2.6 billion. Furthermore, the COVID-19 pandemic has unveiled the …

Currently, molecular docking is becoming a key tool in drug discovery and molecular
modeling applications. The reliability of molecular docking depends on the accuracy of the …

Structure-based virtual screening (VS) is a widely used approach that employs the
knowledge of the three-dimensional structure of the target of interest in the design of new …

Highlights•Repurposing existing drugs for new diseases is cost effective and time saving.•In
silico methods are crucial for rapid drug screening in the early stages.•Machine learning …

Molecule docking has been regarded as a routine tool for drug discovery, but its accuracy
highly depends on the reliability of scoring functions (SFs). With the rapid development of …

Conspectus In structure-based drug design, scoring functions are widely used for fast
evaluation of protein–ligand interactions. They are often applied in combination with …

A typical drug discovery project involves identifying active compounds with significant
binding potential for selected disease-specific targets. Experimental high-throughput …