Ola Engkvist
AstraZeneca
202 Papers
944 Citations
Ola Engkvist is an academic researcher from AstraZeneca. The author has contributed to research in topics: Computer science & Deep learning. The author has an hindex of 38, co-authored 175 publications. Previous affiliations of Ola Engkvist include GPC Biotech & Academy of Sciences of the Czech Republic.
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Papers
On the integration of in silico drug design methods for drug repurposing
Eric March-Vila,Luca Pinzi,Noé Sturm,Annachiara Tinivella,Ola Engkvist,Hongming Chen,Giulio Rastelli +6 more
TL;DR: Overall, future developments will greatly benefit from integration of different methods, approaches and disciplines to help to clarify, and therefore to rationally predict, new drug–target, target–disease, and ultimately drug–Disease associations.
REINVENT 2.0 – an AI Tool for De Novo Drug Design
Thomas Blaschke,Josep Arús-Pous,Josep Arús-Pous,Hongming Chen,Christian Margreitter,Christian Tyrchan,Ola Engkvist,Kostas Papadopoulos,Atanas Patronov +8 more
TL;DR: This application note aims to offer the community a production-ready tool for de novo design that can be effectively applied on drug discovery projects that are striving to resolve either exploration or exploitation problems while navigating the chemical space.
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Beyond size, ionization state, and lipophilicity: influence of molecular topology on absorption, distribution, metabolism, excretion, and toxicity for druglike compounds.
TL;DR: It is shown that aqueous solubility, Caco-2 permeability, plasma protein binding, human ether-a-go- go-related potassium channel protein inhibition, and CYP3A4 (CYP = cytochrome P450) inhibition are influenced by the molecular topology.
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BIGCHEM: Challenges and Opportunities for Big Data Analysis in Chemistry
TL;DR: It is shown that the efficient exploration of billions of molecules requires the development of smart strategies, and the importance of education in “Big Data” for further progress of this area is highlighted.
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