Ola Engkvist
Ola Engkvist
AstraZeneca R&D Gothenburg Orcid:0000-0003-4970-6461
Verified email at astrazeneca.com - Homepage
Title
Cited by
Cited by
Year
The rise of deep learning in drug discovery
H Chen, O Engkvist, Y Wang, M Olivecrona, T Blaschke
Drug discovery today 23 (6), 1241-1250, 2018
7372018
Molecular de-novo design through deep reinforcement learning
M Olivecrona, T Blaschke, O Engkvist, H Chen
Journal of cheminformatics 9 (1), 48, 2017
4562017
Application of Generative Autoencoder in De Novo Molecular Design
T Blaschke, M Olivecrona, O Engkvist, J Bajorath, H Chen
Molecular informatics 37 (1-2), 1700123, 2018
2232018
Accurate intermolecular potentials obtained from molecular wave functions: Bridging the gap between quantum chemistry and molecular simulations
O Engkvist, PO Åstrand, G Karlström
Chemical reviews 100 (11), 4087-4108, 2000
2042000
Structure and vibrational dynamics of the benzene dimer
V Špirko, O Engkvist, P Soldán, HL Selzle, EW Schlag, P Hobza
The Journal of chemical physics 111 (2), 572-582, 1999
1631999
Characterization of a conserved structural determinant controlling protein kinase sensitivity to selective inhibitors
S Blencke, B Zech, O Engkvist, Z Greff, L Őrfi, Z Horváth, G Kéri, A Ullrich, ...
Chemistry & biology 11 (5), 691-701, 2004
1602004
Uracil dimer: potential energy and free energy surfaces. Ab initio beyond Hartree− Fock and empirical potential studies
M Kratochvíl, O Engkvist, J Šponer, P Jungwirth, P Hobza
The Journal of Physical Chemistry A 102 (35), 6921-6926, 1998
1171998
Molecular modeling of the second extracellular loop of G‐protein coupled receptors and its implication on structure‐based virtual screening
C de Graaf, N Foata, O Engkvist, D Rognan
Proteins: Structure, Function, and Bioinformatics 71 (2), 599-620, 2008
1102008
Computational prediction of chemical reactions: current status and outlook
O Engkvist, PO Norrby, N Selmi, Y Lam, Z Peng, EC Sherer, W Amberg, ...
Drug discovery today 23 (6), 1203-1218, 2018
982018
Beyond size, ionization state, and lipophilicity: influence of molecular topology on absorption, distribution, metabolism, excretion, and toxicity for druglike compounds
Y Yang, O Engkvist, A Llinàs, H Chen
Journal of medicinal chemistry 55 (8), 3667-3677, 2012
982012
Target prediction utilising negative bioactivity data covering large chemical space
LH Mervin, AM Afzal, G Drakakis, R Lewis, O Engkvist, A Bender
Journal of cheminformatics 7 (1), 1-16, 2015
952015
On the integration of in silico drug design methods for drug repurposing
E March-Vila, L Pinzi, N Sturm, A Tinivella, O Engkvist, H Chen, G Rastelli
Frontiers in pharmacology 8, 298, 2017
922017
Minimum information about a bioactive entity (MIABE)
S Orchard, B Al-Lazikani, S Bryant, D Clark, E Calder, I Dix, O Engkvist, ...
Nature reviews Drug discovery 10 (9), 661-669, 2011
922011
Randomized SMILES strings improve the quality of molecular generative models
J Arús-Pous, SV Johansson, O Prykhodko, EJ Bjerrum, C Tyrchan, ...
Journal of cheminformatics 11 (1), 1-13, 2019
892019
ExCAPE-DB: an integrated large scale dataset facilitating Big Data analysis in chemogenomics
J Sun, N Jeliazkova, V Chupakhin, JF Golib-Dzib, O Engkvist, L Carlsson, ...
Journal of cheminformatics 9 (1), 1-9, 2017
872017
BIGCHEM: challenges and opportunities for big data analysis in chemistry
IV Tetko, O Engkvist, U Koch, JL Reymond, H Chen
Molecular informatics 35 (11-12), 615-621, 2016
872016
Benzene trimer and benzene tetramer: structures and properties determined by the nonempirical model (NEMO) potential calibrated from the CCSD (T) benzene dimer energies
O Engkvist, P Hobza, HL Selzle, EW Schlag
The Journal of chemical physics 110 (12), 5758-5762, 1999
841999
Pharmaceutically active 4, 6-disubstituted aminopyrimidine derivatives as modulators of protein kinases
A Choidas, A Backes, M Cotten, O Engkvist, B Felber, A Freisleben, ...
US Patent 8,084,457, 2011
782011
Exploring the GDB-13 chemical space using deep generative models
J Arús-Pous, T Blaschke, S Ulander, JL Reymond, H Chen, O Engkvist
Journal of cheminformatics 11 (1), 20, 2019
74*2019
ORIENT: a program for studying interactions between molecules
AJ Stone, A Dullweber, O Engkvist, E Fraschini, MP Hodges, AW Meredith, ...
Software Manual, University of Cambridge, 2015
72*2015
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Articles 1–20