{"entity": "researcher", "timestamp": "2026-08-23T22:15:56.887Z", "family": "Zarzycka", "given": "Barbara A", "initials": "BA", "orcid": "0000-0002-7202-5317", "affiliations": ["Division of Medicinal Chemistry, Faculty of Science, Amsterdam Institute for Molecular and Life Sciences, Vrije Universiteit Amsterdam, 1081 HZ Amsterdam, The Netherlands."], "links": {"self": {"href": "https://publications-affiliated.scilifelab.se/researcher/72922bb03947482aab23bb612406a0b7.json"}, "display": {"href": "https://publications-affiliated.scilifelab.se/researcher/72922bb03947482aab23bb612406a0b7"}}, "publications": [{"entity": "publication", "iuid": "f66d5fe9bc2a4a0b95909cf2ea4a533c", "links": {"self": {"href": "https://publications-affiliated.scilifelab.se/publication/f66d5fe9bc2a4a0b95909cf2ea4a533c.json"}, "display": {"href": "https://publications-affiliated.scilifelab.se/publication/f66d5fe9bc2a4a0b95909cf2ea4a533c"}}, "title": "PSW-Designer: An Open-Source Computational Platform for the Design and Virtual Screening of Photopharmacological Ligands.", "authors": [{"family": "Simon", "given": "Icaro A", "initials": "IA", "orcid": "0000-0003-4550-4248", "researcher": {"href": "https://publications-affiliated.scilifelab.se/researcher/fb44e582add64ffa97005d32ac68b83a.json"}}, {"family": "Homan", "given": "Evert J", "initials": "EJ"}, {"family": "Wijtmans", "given": "Maikel", "initials": "M", "orcid": "0000-0001-8955-8016", "researcher": {"href": "https://publications-affiliated.scilifelab.se/researcher/9505bd281e6842efaf25bc7fb3e7ad66.json"}}, {"family": "Sundstr\u00f6m", "given": "Michael", "initials": "M"}, {"family": "Leurs", "given": "Rob", "initials": "R", "orcid": "0000-0003-1354-2848", "researcher": {"href": "https://publications-affiliated.scilifelab.se/researcher/43ccb10fb9e64f9d998be5d03556b2ed.json"}}, {"family": "De Esch", "given": "Iwan J P", "initials": "IJP", "orcid": "0000-0002-1969-0238", "researcher": {"href": "https://publications-affiliated.scilifelab.se/researcher/4a99c2dd4b4c416ba1c38be113bed2a9.json"}}, {"family": "Zarzycka", "given": "Barbara A", "initials": "BA", "orcid": "0000-0002-7202-5317", "researcher": {"href": "https://publications-affiliated.scilifelab.se/researcher/72922bb03947482aab23bb612406a0b7.json"}}], "type": "journal article", "published": "2023-11-13", "journal": {"title": "J Chem Inf Model", "issn": "1549-960X", "volume": "63", "issue": "21", "pages": "6696-6705", "issn-l": "1549-9596"}, "abstract": "Photoswitchable (PSW) molecules offer an attractive opportunity for the optical control of biological processes. However, the successful design of such compounds remains a challenging multioptimization endeavor, resulting in several biological target classes still relatively poorly explored by photoswitchable ligands, as is the case for G protein-coupled receptors (GPCRs). Here, we present the PSW-Designer, a fully open-source computational platform, implemented in the KNIME Analytics Platform, to design and virtually screen novel photoswitchable ligands for photopharmacological applications based on privileged scaffolds. We demonstrate the applicability of the PSW-Designer to GPCRs and assess its predictive capabilities via two retrospective case studies. Furthermore, by leveraging bioactivity information on known ligands, typical and atypical strategies for photoswitchable group incorporation, and the increasingly structural information available for biological targets, the PSW-Design will facilitate the design of novel photoswitchable molecules with improved photopharmacological properties and increased binding affinity shifts upon illumination for GPCRs and many other protein targets.", "doi": "10.1021/acs.jcim.3c01050", "pmid": "37831965", "labels": [], "xrefs": [{"db": "pmc", "key": "PMC10647043"}], "notes": [], "created": "2026-08-21T11:33:02.515Z", "modified": "2026-08-21T11:33:02.645Z"}]}