Information retrieval and text mining technologies for chemistry
Efficient access to chemical information contained in scientific literature, patents, technical
reports, or the web is a pressing need shared by researchers and patent attorneys from …
reports, or the web is a pressing need shared by researchers and patent attorneys from …
[HTML][HTML] Towards reproducible computational drug discovery
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 …
progress. Computational methods have been instrumental in drug discovery efforts owing to …
The ChEMBL database in 2017
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 …
previously described in the 2012 and 2014 Nucleic Acids Research Database Issues. Since …
ChEMBL web services: streamlining access to drug discovery data and utilities
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 …
chemistry research. The ChEMBL database curates and stores standardized bioactivity …
[HTML][HTML] Function-specific virtual screening for GPCR ligands using a combined scoring method
AJ Kooistra, HF Vischer, D McNaught-Flores, R Leurs… - Scientific reports, 2016 - nature.com
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 …
in protein binding sites is highly target dependent, which presents a challenge for structure …
The ChEMBL database: a taster for medicinal chemists
G Papadatos, JP Overington - Future medicinal chemistry, 2014 - Taylor & Francis
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 …
diseases (NTD) research. In particular, ChEMBL hosts a series of special data sets related to …
High-throughput screening and Bayesian machine learning for copper-dependent inhibitors of Staphylococcus aureus
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 …
copper-dependent inhibitors (CDIs), ie, molecules with antibiotic activity only in the presence …
Drug search for leishmaniasis: a virtual screening approach by grid computing
The trypanosomatid protozoa Leishmania is endemic in~ 100 countries, with infections
causing~ 2 million new cases of leishmaniasis annually. Disease symptoms can include …
causing~ 2 million new cases of leishmaniasis annually. Disease symptoms can include …
Ligand-and structure-based drug design and optimization using KNIME
MP Mazanetz, CHF Goode… - Current medicinal …, 2020 - ingentaconnect.com
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 …
drug discovery campaigns from hit identification to candidate selection. Significant …
Modelling ligand selectivity of serine proteases using integrative proteochemometric approaches improves model performance and allows the multi-target dependent …
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 …
similarity, which leads to unwanted off-target effects of inhibitors with insufficient selectivity …