Autor: "IJzerman, AP" - OpacWWW

Skocz do pozycji: 1.

Tytuł:: Evolutionary design of selective adenosine receptor ligands
Autorzy:: van der Eelke Horst
Kruisselbrink J
Aleman A
Emmerich MT
Bender Andreas
IJzerman AP; Pokaż więcej
Temat:: Information technology
T58.5-58.64
Chemistry
QD1-999
Źródło:: Journal of Cheminformatics, Vol 2, Iss Suppl 1, p P48 (2010)
Opis pliku:: electronic resource
Relacje:: https://doaj.org/toc/1758-2946
Dostęp URL:: https://doaj.org/article/ced448b44e494302acfb75314b8ea400 Link otwiera się w nowym oknie

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Skocz do pozycji: 2.

Tytuł:: Molecular bioactivity extrapolation to novel targets by support vector machines
Autorzy:: Van Westen Gerard JP
Wegner JK
IJzerman AP
Van Vlijmen HWT
Bender A; Pokaż więcej
Temat:: Information technology
T58.5-58.64
Chemistry
QD1-999
Źródło:: Journal of Cheminformatics, Vol 2, Iss Suppl 1, p O3 (2010)
Opis pliku:: electronic resource
Relacje:: https://doaj.org/toc/1758-2946
Dostęp URL:: https://doaj.org/article/ed0c246f80374489a11cdcf674d4d221 Link otwiera się w nowym oknie

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Skocz do pozycji: 3.

Tytuł:: 3DDPDs: describing protein dynamics for proteochemometric bioactivity prediction. A case for (mutant) G protein-coupled receptors.
Autorzy:: Gorostiola González M; Division of Drug Discovery and Safety, Leiden Academic Centre for Drug Research, Leiden University, Leiden, The Netherlands.; ONCODE Institute, Leiden, The Netherlands.
van den Broek RL; Division of Drug Discovery and Safety, Leiden Academic Centre for Drug Research, Leiden University, Leiden, The Netherlands.
Braun TGM; Division of Drug Discovery and Safety, Leiden Academic Centre for Drug Research, Leiden University, Leiden, The Netherlands.
Chatzopoulou M; Division of Drug Discovery and Safety, Leiden Academic Centre for Drug Research, Leiden University, Leiden, The Netherlands.
Jespers W; Division of Drug Discovery and Safety, Leiden Academic Centre for Drug Research, Leiden University, Leiden, The Netherlands.
IJzerman AP; Division of Drug Discovery and Safety, Leiden Academic Centre for Drug Research, Leiden University, Leiden, The Netherlands.
Heitman LH; Division of Drug Discovery and Safety, Leiden Academic Centre for Drug Research, Leiden University, Leiden, The Netherlands.; ONCODE Institute, Leiden, The Netherlands.
van Westen GJP; Division of Drug Discovery and Safety, Leiden Academic Centre for Drug Research, Leiden University, Leiden, The Netherlands. .; Pokaż więcej
Źródło:: Journal of cheminformatics [J Cheminform] 2023 Aug 28; Vol. 15 (1), pp. 74. Date of Electronic Publication: 2023 Aug 28.
Typ publikacji:: Journal Article

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Skocz do pozycji: 4.

Tytuł:: DrugEx v3: scaffold-constrained drug design with graph transformer-based reinforcement learning.
Autorzy:: Liu X; Drug Discovery and Safety, Leiden Academic Centre for Drug Research, Einsteinweg 55, Leiden, The Netherlands.
Ye K; School of Electrics and Information Engineering, Xi'an Jiaotong University, 28 XianningW Rd, Xi'an, China.
van Vlijmen HWT; Drug Discovery and Safety, Leiden Academic Centre for Drug Research, Einsteinweg 55, Leiden, The Netherlands.; Janssen Pharmaceutica NV, Turnhoutseweg 30, B-2340, Beerse, Belgium.
IJzerman AP; Drug Discovery and Safety, Leiden Academic Centre for Drug Research, Einsteinweg 55, Leiden, The Netherlands.
van Westen GJP; Drug Discovery and Safety, Leiden Academic Centre for Drug Research, Einsteinweg 55, Leiden, The Netherlands. .; Pokaż więcej
Źródło:: Journal of cheminformatics [J Cheminform] 2023 Feb 20; Vol. 15 (1), pp. 24. Date of Electronic Publication: 2023 Feb 20.
Typ publikacji:: Journal Article

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Skocz do pozycji: 5.

Tytuł:: Papyrus: a large-scale curated dataset aimed at bioactivity predictions.
Autorzy:: Béquignon OJM; Division of Drug Discovery and Safety, Leiden Academic Centre for Drug Research, Leiden University, Leiden, The Netherlands.
Bongers BJ; Division of Drug Discovery and Safety, Leiden Academic Centre for Drug Research, Leiden University, Leiden, The Netherlands.
Jespers W; Division of Drug Discovery and Safety, Leiden Academic Centre for Drug Research, Leiden University, Leiden, The Netherlands.
IJzerman AP; Division of Drug Discovery and Safety, Leiden Academic Centre for Drug Research, Leiden University, Leiden, The Netherlands.
van der Water B; Division of Drug Discovery and Safety, Leiden Academic Centre for Drug Research, Leiden University, Leiden, The Netherlands.
van Westen GJP; Division of Drug Discovery and Safety, Leiden Academic Centre for Drug Research, Leiden University, Leiden, The Netherlands. .; Pokaż więcej
Źródło:: Journal of cheminformatics [J Cheminform] 2023 Jan 06; Vol. 15 (1), pp. 3. Date of Electronic Publication: 2023 Jan 06.
Typ publikacji:: Journal Article

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Skocz do pozycji: 6.

Tytuł:: DrugEx v2: de novo design of drug molecules by Pareto-based multi-objective reinforcement learning in polypharmacology.
Autorzy:: Liu X; Drug Discovery and Safety, Leiden Academic Centre for Drug Research, Einsteinweg 55, 2333 CC, Leiden, The Netherlands.
Ye K; School of Electronics and Information Engineering, Xi'an Jiaotong University, 28 Xianning W Rd, Xi'an, China.
van Vlijmen HWT; Drug Discovery and Safety, Leiden Academic Centre for Drug Research, Einsteinweg 55, 2333 CC, Leiden, The Netherlands.; Janssen Pharmaceutica NV, Turnhoutseweg 30, 2340, Beerse, Belgium.
Emmerich MTM; Leiden Institute of Advanced Computer Science, Niels Bohrweg 1, 2333 CA, Leiden, The Netherlands.
IJzerman AP; Drug Discovery and Safety, Leiden Academic Centre for Drug Research, Einsteinweg 55, 2333 CC, Leiden, The Netherlands.
van Westen GJP; Drug Discovery and Safety, Leiden Academic Centre for Drug Research, Einsteinweg 55, 2333 CC, Leiden, The Netherlands. .; Pokaż więcej
Źródło:: Journal of cheminformatics [J Cheminform] 2021 Nov 12; Vol. 13 (1), pp. 85. Date of Electronic Publication: 2021 Nov 12.
Typ publikacji:: Journal Article

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Skocz do pozycji: 7.

Tytuł:: Quantitative prediction of selectivity between the A 1 and A 2A adenosine receptors.
Autorzy:: Burggraaff L; Division of Drug Discovery & Safety, Leiden Academic Centre for Drug Research, Leiden University, Einsteinweg 55, 2333 CC, Leiden, The Netherlands.
van Vlijmen HWT; Division of Drug Discovery & Safety, Leiden Academic Centre for Drug Research, Leiden University, Einsteinweg 55, 2333 CC, Leiden, The Netherlands.; Janssen Research & Development, Turnhoutseweg 30, Beerse, Belgium.
IJzerman AP; Division of Drug Discovery & Safety, Leiden Academic Centre for Drug Research, Leiden University, Einsteinweg 55, 2333 CC, Leiden, The Netherlands.
van Westen GJP; Division of Drug Discovery & Safety, Leiden Academic Centre for Drug Research, Leiden University, Einsteinweg 55, 2333 CC, Leiden, The Netherlands. .; Pokaż więcej
Źródło:: Journal of cheminformatics [J Cheminform] 2020 May 13; Vol. 12 (1), pp. 33. Date of Electronic Publication: 2020 May 13.
Typ publikacji:: Journal Article

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Skocz do pozycji: 8.

Tytuł:: An exploration strategy improves the diversity of de novo ligands using deep reinforcement learning: a case for the adenosine A 2A receptor.
Autorzy:: Liu X; Drug Discovery and Safety, Leiden Academic Centre for Drug Research, Einsteinweg 55, Leiden, The Netherlands.
Ye K; Omics and Omics Informatics, Xi'an Jiaotong University, 28 Xianning W Rd, Xi'an, China.
van Vlijmen HWT; Drug Discovery and Safety, Leiden Academic Centre for Drug Research, Einsteinweg 55, Leiden, The Netherlands.; Janssen Pharmaceutica NV, Turnhoutseweg 30, 2340, Beerse, Belgium.
IJzerman AP; Drug Discovery and Safety, Leiden Academic Centre for Drug Research, Einsteinweg 55, Leiden, The Netherlands.
van Westen GJP; Drug Discovery and Safety, Leiden Academic Centre for Drug Research, Einsteinweg 55, Leiden, The Netherlands. .; Pokaż więcej
Źródło:: Journal of cheminformatics [J Cheminform] 2019 May 24; Vol. 11 (1), pp. 35. Date of Electronic Publication: 2019 May 24.
Typ publikacji:: Journal Article

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Skocz do pozycji: 9.

Tytuł:: Identification of novel small molecule inhibitors for solute carrier SGLT1 using proteochemometric modeling.
Autorzy:: Burggraaff L; Division of Drug Discovery & Safety, Leiden Academic Centre for Drug Research, Leiden University, Einsteinweg 55, 2333 CC, Leiden, The Netherlands.
Oranje P; Unilever Research & Development, Olivier van Noortlaan 120, 3133 AT, Vlaardingen, The Netherlands.
Gouka R; Unilever Research & Development, Olivier van Noortlaan 120, 3133 AT, Vlaardingen, The Netherlands.
van der Pijl P; Unilever Research & Development, Olivier van Noortlaan 120, 3133 AT, Vlaardingen, The Netherlands.
Geldof M; Unilever Research & Development, Olivier van Noortlaan 120, 3133 AT, Vlaardingen, The Netherlands.
van Vlijmen HWT; Division of Drug Discovery & Safety, Leiden Academic Centre for Drug Research, Leiden University, Einsteinweg 55, 2333 CC, Leiden, The Netherlands.; Janssen Research & Development, Turnhoutseweg 30, 2340, Beerse, Belgium.
IJzerman AP; Division of Drug Discovery & Safety, Leiden Academic Centre for Drug Research, Leiden University, Einsteinweg 55, 2333 CC, Leiden, The Netherlands.
van Westen GJP; Division of Drug Discovery & Safety, Leiden Academic Centre for Drug Research, Leiden University, Einsteinweg 55, 2333 CC, Leiden, The Netherlands. .; Pokaż więcej
Źródło:: Journal of cheminformatics [J Cheminform] 2019 Feb 14; Vol. 11 (1), pp. 15. Date of Electronic Publication: 2019 Feb 14.
Typ publikacji:: Journal Article

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Skocz do pozycji: 10.

Tytuł:: Beyond the hype: deep neural networks outperform established methods using a ChEMBL bioactivity benchmark set.
Autorzy:: Lenselink EB; Division of Medicinal Chemistry, Drug Discovery and Safety, Leiden Academic Centre for Drug Research, Leiden University, P.O. Box 9502, 2300 RA, Leiden, The Netherlands.
Ten Dijke N; Leiden Institute of Advanced Computer Science, Leiden University, P.O. Box 9512, 2300 RA, Leiden, The Netherlands.
Bongers B; Division of Medicinal Chemistry, Drug Discovery and Safety, Leiden Academic Centre for Drug Research, Leiden University, P.O. Box 9502, 2300 RA, Leiden, The Netherlands.
Papadatos G; European Molecular Biology Laboratory, European Bioinformatics Institute (EMBL-EBI), Wellcome Genome Campus, Hinxton, Cambridge, UK.; GlaxoSmithKline, Medicines Research Centre, Gunnels Wood Road, Stevenage, Herts, SG1 2NY, UK.
van Vlijmen HWT; Division of Medicinal Chemistry, Drug Discovery and Safety, Leiden Academic Centre for Drug Research, Leiden University, P.O. Box 9502, 2300 RA, Leiden, The Netherlands.
Kowalczyk W; Leiden Institute of Advanced Computer Science, Leiden University, P.O. Box 9512, 2300 RA, Leiden, The Netherlands.
IJzerman AP; Division of Medicinal Chemistry, Drug Discovery and Safety, Leiden Academic Centre for Drug Research, Leiden University, P.O. Box 9502, 2300 RA, Leiden, The Netherlands.
van Westen GJP; Division of Medicinal Chemistry, Drug Discovery and Safety, Leiden Academic Centre for Drug Research, Leiden University, P.O. Box 9502, 2300 RA, Leiden, The Netherlands. .; Pokaż więcej
Źródło:: Journal of cheminformatics [J Cheminform] 2017 Aug 14; Vol. 9 (1), pp. 45. Date of Electronic Publication: 2017 Aug 14.
Typ publikacji:: Journal Article

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Skocz do pozycji: 11.

Tytuł:: Proteochemometric modelling coupled to in silico target prediction: an integrated approach for the simultaneous prediction of polypharmacology and binding affinity/potency of small molecules.
Autorzy:: Paricharak S; Department of Chemistry, Centre for Molecular Science Informatics, University of Cambridge, Lensfield Road, CB2 1EW Cambridge, UK.; Division of Medicinal Chemistry, Leiden Academic Centre for Drug Research, Leiden University, P.O. Box 9502, , 2300 RA Leiden, The Netherlands.
Cortés-Ciriano I; Unité de Bioinformatique Structurale, Institut Pasteur and CNRS UMR 3825, Structural Biology and Chemistry Department, 25-28, rue du Dr. Roux, 75 724 Paris, France.
IJzerman AP; Division of Medicinal Chemistry, Leiden Academic Centre for Drug Research, Leiden University, P.O. Box 9502, , 2300 RA Leiden, The Netherlands.
Malliavin TE; Unité de Bioinformatique Structurale, Institut Pasteur and CNRS UMR 3825, Structural Biology and Chemistry Department, 25-28, rue du Dr. Roux, 75 724 Paris, France.
Bender A; Department of Chemistry, Centre for Molecular Science Informatics, University of Cambridge, Lensfield Road, CB2 1EW Cambridge, UK.; Pokaż więcej
Źródło:: Journal of cheminformatics [J Cheminform] 2015 Apr 15; Vol. 7, pp. 15. Date of Electronic Publication: 2015 Apr 15 (Print Publication: 2015).
Typ publikacji:: Journal Article

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Skocz do pozycji: 12.

Tytuł:: Benchmarking of protein descriptor sets in proteochemometric modeling (part 2): modeling performance of 13 amino acid descriptor sets.
Autorzy:: van Westen GJ; Division of Medicinal Chemistry, Leiden / Amsterdam Center for Drug Research, Einsteinweg 55, Leiden 2333, CC, The Netherlands. .
Swier RF
Cortes-Ciriano I
Wegner JK
Overington JP
Ijzerman AP
van Vlijmen HW
Bender A; Pokaż więcej
Źródło:: Journal of cheminformatics [J Cheminform] 2013 Sep 24; Vol. 5 (1), pp. 42. Date of Electronic Publication: 2013 Sep 24.
Typ publikacji:: Journal Article

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Skocz do pozycji: 13.

Tytuł:: Benchmarking of protein descriptor sets in proteochemometric modeling (part 1): comparative study of 13 amino acid descriptor sets.
Autorzy:: van Westen GJ; Division of Medicinal Chemistry, Leiden / Amsterdam Center for Drug Research, Einsteinweg 55, Leiden 2333, CC, The Netherlands. .
Swier RF
Wegner JK
Ijzerman AP
van Vlijmen HW
Bender A; Pokaż więcej
Źródło:: Journal of cheminformatics [J Cheminform] 2013 Sep 23; Vol. 5 (1), pp. 41. Date of Electronic Publication: 2013 Sep 23.
Typ publikacji:: Journal Article

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