Consistent Prediction of Mutation Effect on Drug Binding in HIV‑1 Protease Using Alchemical Calculations
Bastys, Tomas, Gapsys, Vytautas, Doncheva, Nadezhda T, Kaiser, Rolf, de Groot, Bert L, Kalinina, Olga V
Published in Journal of chemical theory and computation (10.07.2018)
Published in Journal of chemical theory and computation (10.07.2018)
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Journal Article
Non-active site mutants of HIV-1 protease influence resistance and sensitisation towards protease inhibitors
Bastys, Tomas, Gapsys, Vytautas, Walter, Hauke, Heger, Eva, Doncheva, Nadezhda T, Kaiser, Rolf, de Groot, Bert L, Kalinina, Olga V
Published in Retrovirology (19.05.2020)
Published in Retrovirology (19.05.2020)
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Journal Article
Expanding the chemical space using a chemical reaction knowledge graph
Rydholm, Emma, Bastys, Tomas, Svensson, Emma, Kannas, Christos, Engkvist, Ola, Kogej, Thierry
Published in Digital discovery (10.07.2024)
Published in Digital discovery (10.07.2024)
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Journal Article
Systematic discovery of linear binding motifs targeting an ancient protein interaction surface on MAP kinases
Zeke, András, Bastys, Tomas, Alexa, Anita, Garai, Ágnes, Mészáros, Bálint, Kirsch, Klára, Dosztányi, Zsuzsanna, Kalinina, Olga V, Reményi, Attila
Published in Molecular systems biology (01.11.2015)
Published in Molecular systems biology (01.11.2015)
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Journal Article
AI-assisted synthesis prediction
Johansson, Simon, Thakkar, Amol, Kogej, Thierry, Bjerrum, Esben, Genheden, Samuel, Bastys, Tomas, Kannas, Christos, Schliep, Alexander, Chen, Hongming, Engkvist, Ola
Published in Drug discovery today. Technologies (01.12.2019)
Published in Drug discovery today. Technologies (01.12.2019)
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Journal Article