The reproducibility of experiments has been a long standing impediment for further scientific progress. Computational methods have been instrumental in drug discovery efforts owing to …
ChEMBL is an open large-scale bioactivity database (https://www. ebi. ac. uk/chembl), previously described in the 2012 and 2014 Nucleic Acids Research Database Issues. Since …
ChEMBL is now a well-established resource in the fields of drug discovery and medicinal chemistry research. The ChEMBL database curates and stores standardized bioactivity …
The ability of scoring functions to correctly select and rank docking poses of small molecules in protein binding sites is highly target dependent, which presents a challenge for structure …
ChEMBL serves also an open data-sharing hub for the crucial field of neglected tropical diseases (NTD) research. In particular, ChEMBL hosts a series of special data sets related to …
One potential source of new antibacterials is through probing existing chemical libraries for copper-dependent inhibitors (CDIs), ie, molecules with antibiotic activity only in the presence …
R Ochoa, SJ Watowich, A Flórez, CV Mesa… - Journal of computer …, 2016 - Springer
The trypanosomatid protozoa Leishmania is endemic in~ 100 countries, with infections causing~ 2 million new cases of leishmaniasis annually. Disease symptoms can include …
In recent years there has been a paradigm shift in how data is being used to progress early drug discovery campaigns from hit identification to candidate selection. Significant …
Serine proteases, implicated in important physiological functions, have a high intra-family similarity, which leads to unwanted off-target effects of inhibitors with insufficient selectivity …