Quantitative structure–selectivity relationships in enantioselective catalysis: past, present, and future
The dawn of the 21st century has brought with it a surge of research related to computer-
guided approaches to catalyst design. In the past two decades, chemoinformatics, the …
guided approaches to catalyst design. In the past two decades, chemoinformatics, the …
Chemical predictive modelling to improve compound quality
The'quality'of small-molecule drug candidates, encompassing aspects including their
potency, selectivity and ADMET (absorption, distribution, metabolism, excretion and toxicity) …
potency, selectivity and ADMET (absorption, distribution, metabolism, excretion and toxicity) …
Neural‐symbolic machine learning for retrosynthesis and reaction prediction
MHS Segler, MP Waller - Chemistry–A European Journal, 2017 - Wiley Online Library
Reaction prediction and retrosynthesis are the cornerstones of organic chemistry. Rule‐
based expert systems have been the most widespread approach to computationally solve …
based expert systems have been the most widespread approach to computationally solve …
[HTML][HTML] RetroPath2. 0: a retrosynthesis workflow for metabolic engineers
Synthetic biology applied to industrial biotechnology is transforming the way we produce
chemicals. However, despite advances in the scale and scope of metabolic engineering, the …
chemicals. However, despite advances in the scale and scope of metabolic engineering, the …
ExCAPE-DB: an integrated large scale dataset facilitating Big Data analysis in chemogenomics
Chemogenomics data generally refers to the activity data of chemical compounds on an
array of protein targets and represents an important source of information for building in …
array of protein targets and represents an important source of information for building in …
Machine learning property prediction for organic photovoltaic devices
Organic photovoltaic (OPV) materials are promising candidates for cheap, printable solar
cells. However, there are a very large number of potential donors and acceptors, making …
cells. However, there are a very large number of potential donors and acceptors, making …
Immune-instructive polymers control macrophage phenotype and modulate the foreign body response in vivo
Implanted medical devices often elicit adverse foreign body responses whereby
macrophages play a central role. Here, we identify simple polymers that instruct different …
macrophages play a central role. Here, we identify simple polymers that instruct different …
RetroRules: a database of reaction rules for engineering biology
T Duigou, M Du Lac, P Carbonell… - Nucleic acids …, 2019 - academic.oup.com
RetroRules is a database of reaction rules for metabolic engineering (https://retrorules. org).
Reaction rules are generic descriptions of chemical reactions that can be used in …
Reaction rules are generic descriptions of chemical reactions that can be used in …
[HTML][HTML] Open source molecular modeling
The success of molecular modeling and computational chemistry efforts are, by definition,
dependent on quality software applications. Open source software development provides …
dependent on quality software applications. Open source software development provides …
Direct prediction of bioaccumulation of organic contaminants in plant roots from soils with machine learning models based on molecular structures
Root concentration factor (RCF) is an important characterization parameter to describe
accumulation of organic contaminants in plants from soils in life cycle impact assessment …
accumulation of organic contaminants in plants from soils in life cycle impact assessment …