{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,1,9]],"date-time":"2026-01-09T20:45:59Z","timestamp":1767991559933,"version":"3.49.0"},"reference-count":35,"publisher":"MDPI AG","issue":"12","license":[{"start":{"date-parts":[[2025,12,10]],"date-time":"2025-12-10T00:00:00Z","timestamp":1765324800000},"content-version":"vor","delay-in-days":0,"URL":"https:\/\/creativecommons.org\/licenses\/by\/4.0\/"}],"funder":[{"DOI":"10.13039\/501100004488","name":"Croatian Science Foundation","doi-asserted-by":"publisher","award":["HRZZ-IP-2022-10-4400"],"award-info":[{"award-number":["HRZZ-IP-2022-10-4400"]}],"id":[{"id":"10.13039\/501100004488","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/100031478","name":"Next Generation EU","doi-asserted-by":"crossref","award":["IA-INT-2024-BioAntroPoP"],"award-info":[{"award-number":["IA-INT-2024-BioAntroPoP"]}],"id":[{"id":"10.13039\/100031478","id-type":"DOI","asserted-by":"crossref"}]}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["Data"],"abstract":"<jats:p>Molecularly imprinted polymers (MIPs) are promising sorbents for selectively capturing pharmaceutically active compounds (PhACs), but design remains slow because candidate screening is largely experimental or based on computationally expensive methods. We present MIP\u2013PhAC, an open, curated resource of polymer\u2013pharmaceutical interaction energies generated from molecular dynamics (MD) followed by MM\/PBSA analysis, with a small DFT subset for cross-method comparison. This resource is comprised of two complementary datasets: MIP\u2013PhAC-Calibrated, a benchmark set with manually verified pH-7 microstates that reports both monomeric (pre-polymerized) and polymeric (short-chain) MD\/MMPBSA energies and includes a DFT subset; and MIP\u2013PhAC-Screen, a broader, high-throughput collection produced under a uniform automated workflow (including automated protonation) for rapid within-polymer ranking and machine learning development. For each MIP\u2014PhAC pair we provide \u0394G* components (electrostatics, van der Waals, polar and non-polar solvation; \u2212T\u0394S omitted), summary statistics from post-convergence frames, simulation inputs, and chemical metadata. To our knowledge, MIP\u2013PhAC is the largest open, curated dataset of polymer\u2013pharmaceutical interaction energies to date. It enables benchmarking of end-point methods, reproducible protocol evaluation, data-driven ranking of polymer\u2013pharmaceutical combinations, and training\/validation of machine learning (ML) models for MIP design on modest compute budgets.<\/jats:p>","DOI":"10.3390\/data10120205","type":"journal-article","created":{"date-parts":[[2025,12,10]],"date-time":"2025-12-10T14:22:40Z","timestamp":1765376560000},"page":"205","update-policy":"https:\/\/doi.org\/10.3390\/mdpi_crossmark_policy","source":"Crossref","is-referenced-by-count":1,"title":["Computational Dataset for Polymer\u2013Pharmaceutical Interactions: MD\/MM-PBSA and DFT Resources for Molecularly Imprinted Polymer (MIP) Design"],"prefix":"10.3390","volume":"10","author":[{"ORCID":"https:\/\/orcid.org\/0009-0001-8502-3978","authenticated-orcid":false,"given":"David","family":"Visentin","sequence":"first","affiliation":[{"name":"Department of Molecular and Systemic Biomedicine, Faculty of Biotechnology and Drug Development, Radmile Matej\u010di\u0107 2, 51000 Rijeka, Croatia"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-3541-9624","authenticated-orcid":false,"given":"Mario","family":"Lovri\u0107","sequence":"additional","affiliation":[{"name":"Institute for Anthropological Research, Gajeva ul. 32, 10000 Zagreb, Croatia"},{"name":"Faculty of Food Technology Osijek, Josip Juraj Strossmayer University of Osijek, 31000 Osijek, Croatia"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-7083-2257","authenticated-orcid":false,"given":"Dejan","family":"Milenkovi\u0107","sequence":"additional","affiliation":[{"name":"Department of Science, Institute for Information Technologies, University of Kragujevac, Jovana Cviji\u0107a bb, 34000 Kragujevac, Serbia"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-1779-4524","authenticated-orcid":false,"given":"Robert","family":"Vianello","sequence":"additional","affiliation":[{"name":"Laboratory for the Computational Design and Synthesis of Functional Materials, Ru\u0111er Bo\u0161kovi\u0107 Institute, Bijeni\u010dka Cesta 54, 10000 Zagreb, Croatia"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-6438-861X","authenticated-orcid":false,"given":"\u017deljka","family":"Maglica","sequence":"additional","affiliation":[{"name":"Department of Molecular and Systemic Biomedicine, Faculty of Biotechnology and Drug Development, Radmile Matej\u010di\u0107 2, 51000 Rijeka, Croatia"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Kristina","family":"Toli\u0107 \u010cop","sequence":"additional","affiliation":[{"name":"Department of Analytical Chemistry, Faculty of Chemical Engineering and Technology, University of Zagreb, Trg Marka Maruli\u0107a 19, 10000 Zagreb, Croatia"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-7689-7078","authenticated-orcid":false,"given":"Dragana","family":"Mutavd\u017ei\u0107 Pavlovi\u0107","sequence":"additional","affiliation":[{"name":"Department of Analytical Chemistry, Faculty of Chemical Engineering and Technology, University of Zagreb, Trg Marka Maruli\u0107a 19, 10000 Zagreb, Croatia"}],"role":[{"role":"author","vocabulary":"crossref"}]}],"member":"1968","published-online":{"date-parts":[[2025,12,10]]},"reference":[{"key":"ref_1","doi-asserted-by":"crossref","first-page":"144272","DOI":"10.1016\/j.scitotenv.2020.144272","article-title":"Seasonal Occurrence and Source Analysis of Pharmaceutically Active Compounds (PhACs) in Aquatic Environment in a Small and Medium-Sized City, China","volume":"769","author":"Duan","year":"2021","journal-title":"Sci. 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