Towards the online computer-aided design of catalytic pockets
The engineering of catalysts with desirable properties can be accelerated by computer-
aided design. To achieve this aim, features of molecular catalysts can be condensed into …
aided design. To achieve this aim, features of molecular catalysts can be condensed into …
% V Bur index and steric maps: from predictive catalysis to machine learning
Steric indices are parameters used in chemistry to describe the spatial arrangement of
atoms or groups of atoms in molecules. They are important in determining the reactivity …
atoms or groups of atoms in molecules. They are important in determining the reactivity …
BRENDA, the ELIXIR core data resource in 2021: new developments and updates
The BRENDA enzyme database (https://www. brenda-enzymes. org), established in 1987,
has evolved into the main collection of functional enzyme and metabolism data. In 2018 …
has evolved into the main collection of functional enzyme and metabolism data. In 2018 …
iProX: an integrated proteome resource
J Ma, T Chen, S Wu, C Yang, M Bai, K Shu… - Nucleic acids …, 2019 - academic.oup.com
Sharing of research data in public repositories has become best practice in academia. With
the accumulation of massive data, network bandwidth and storage requirements are rapidly …
the accumulation of massive data, network bandwidth and storage requirements are rapidly …
BRENDA in 2019: a European ELIXIR core data resource
The BRENDA enzyme database (www. brenda-enzymes. org), recently appointed ELIXIR
Core Data Resource, is the main enzyme and enzyme-ligand information system. The core …
Core Data Resource, is the main enzyme and enzyme-ligand information system. The core …
BioTransformer: a comprehensive computational tool for small molecule metabolism prediction and metabolite identification
Y Djoumbou-Feunang, J Fiamoncini… - Journal of …, 2019 - Springer
Background A number of computational tools for metabolism prediction have been
developed over the last 20 years to predict the structures of small molecules undergoing …
developed over the last 20 years to predict the structures of small molecules undergoing …
The Chemistry Development Kit (CDK) v2. 0: atom typing, depiction, molecular formulas, and substructure searching
Abstract Background The Chemistry Development Kit (CDK) is a widely used open source
cheminformatics toolkit, providing data structures to represent chemical concepts along with …
cheminformatics toolkit, providing data structures to represent chemical concepts along with …
Bioremediation through microbes: systems biology and metabolic engineering approach
Today, environmental pollution is a serious problem, and bioremediation can play an
important role in cleaning contaminated sites. Remediation strategies, such as chemical and …
important role in cleaning contaminated sites. Remediation strategies, such as chemical and …
Discovering protein drug targets using knowledge graph embeddings
SK Mohamed, V Nováček, A Nounu - Bioinformatics, 2020 - academic.oup.com
Motivation Computational approaches for predicting drug–target interactions (DTIs) can
provide valuable insights into the drug mechanism of action. DTI predictions can help to …
provide valuable insights into the drug mechanism of action. DTI predictions can help to …
Machine learning for drug-target interaction prediction
Identifying drug-target interactions will greatly narrow down the scope of search of candidate
medications, and thus can serve as the vital first step in drug discovery. Considering that in …
medications, and thus can serve as the vital first step in drug discovery. Considering that in …