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Enzymes

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Data-driven enzyme engineering to identify function-enhancing enzymes.

Protein engineering, design & selection : PEDS
Identifying function-enhancing enzyme variants is a 'holy grail' challenge in protein science because it will allow researchers to expand the biocatalytic toolbox for late-stage functionalization of drug-like molecules, environmental degradation of p...

Accelerating the optimization of enzyme-catalyzed synthesis conditions machine learning and reactivity descriptors.

Organic & biomolecular chemistry
Enzyme-catalyzed synthesis reactions are of crucial importance for a wide range of applications. An accurate and rapid selection of optimal synthesis conditions is crucial and challenging for both human knowledge and computer predictions. In this wor...

DEEPre: sequence-based enzyme EC number prediction by deep learning.

Bioinformatics (Oxford, England)
MOTIVATION: Annotation of enzyme function has a broad range of applications, such as metagenomics, industrial biotechnology, and diagnosis of enzyme deficiency-caused diseases. However, the time and resource required make it prohibitively expensive t...

iPTMnet: an integrated resource for protein post-translational modification network discovery.

Nucleic acids research
Protein post-translational modifications (PTMs) play a pivotal role in numerous biological processes by modulating regulation of protein function. We have developed iPTMnet (http://proteininformationresource.org/iPTMnet) for PTM knowledge discovery, ...

Biocuration in the structure-function linkage database: the anatomy of a superfamily.

Database : the journal of biological databases and curation
UNLABELLED: With ever-increasing amounts of sequence data available in both the primary literature and sequence repositories, there is a bottleneck in annotating molecular function to a sequence. This article describes the biocuration process and met...

Complementary Sources of Protein Functional Information: The Far Side of GO.

Methods in molecular biology (Clifton, N.J.)
The GO captures many aspects of functional annotations, but there are other alternative complementary sources of protein function information. For example, enzyme functional annotations are described in a range of resources from the Enzyme Commission...

Evaluating Functional Annotations of Enzymes Using the Gene Ontology.

Methods in molecular biology (Clifton, N.J.)
The Gene Ontology (GO) (Ashburner et al., Nat Genet 25(1):25-29, 2000) is a powerful tool in the informatics arsenal of methods for evaluating annotations in a protein dataset. From identifying the nearest well annotated homologue of a protein of int...

Challenges and Opportunities for Increasing the Knowledge Base Related to Drug Biotransformation and Pharmacokinetics during Growth and Development.

Drug metabolism and disposition: the biological fate of chemicals
It is generally acknowledged that there is a need and role for informative pharmacokinetic models to improve predictions and simulation as well as individualization of drug therapy in pediatric populations of different ages and developmental stages. ...