Molecular docking has become an important component of the drug discovery process.
Since first being developed in the 1980s, advancements in the power of computer hardware …

Despite considerable progress in genome-and proteome-based high-throughput screening
methods and in rational drug design, the increase in approved drugs in the past decade did …

Abstract Structure-based virtual screening is a key, routine computational method in
computer-aided drug design. Such screening can be used to identify potentially highly active …

De novo molecule design through the molecular generative model has gained increasing
attention in recent years. Here, a novel generative model was proposed by integrating the …

A target is druggable if it can be modulated in vivo by a drug-like molecule. The general
properties of oral drugs are summarized by the 'rule of 5'which specifies parameters related …

To create new enzymes and biosensors from scratch, precise control over the structure of
small-molecule binding sites is of paramount importance, but systematically designing …

Thermostable enzymes that hydrolyze lignocellulosic materials provide potential
advantages in process configuration and enhancement of production efficiency over their …

Leveraging congested catalyst scaffolds has emerged as a key strategy for altering innate
substrate site-selectivity profiles in C–H functionalization reactions. Similar to enzyme active …

Protein-ligand docking is a key computational method in the design of starting points for the
drug discovery process. We are motivated by the desire to automate large-scale docking …

Resistance to key first-line drugs is a major hurdle to achieve the global end tuberculosis
(TB) targets. A prodrug, pyrazinamide (PZA) is the only drug, effective in latent TB …