Post-translational acetylation of lysine residues has emerged as a key regulatory
mechanism in all eukaryotic organisms. Originally discovered in 1963 as a unique …

Automated molecular docking aims at predicting the possible interactions between two
molecules. This method has proven useful in medicinal chemistry and drug discovery …

Molecular docking plays a major role in academic and industrial drug screening and
discovery processes. Despite the availability of numerous docking software packages, there …

By deconvoluting 238,073 bioactive molecules in the ChEMBL library into extended Murcko
ring systems, we identified a set of 2245 ring systems present in at least 10 molecules …

El acoplamiento molecular automatizado tiene como objetivo proponer un modelo de unión
entre dos moléculas. Este método ha sido útil en química farmacéutica y en el …

The CREB (cAMP responsive element binding protein) binding protein (CBP) and its
homolog EP300 have emerged as new therapeutic targets for the treatment of cancer and …

Structure-based virtual screening has gained momentum again as the high attrition rate at
every stage of drug discovery drives the need to explore a greater chemical space. From the …

Epidemics caused by coronaviruses (CoVs), namely the severe acute respiratory syndrome
(SARS)(2003), Middle East respiratory syndrome (MERS)(2012), and coronavirus disease …

NADH-dependent d-lactate dehydrogenases (d-LDH) are important for the industrial
production of d-lactic acid. Here, we identify and characterize an improved d-lactate …

Expanding the chemical space and simultaneously ensuring synthetic accessibility is of
upmost importance, not only for the discovery of effective binders for novel protein classes …