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Developing Dynamic Structure-Based Pharmacophore and ML-Trained QSAR Models for the Discovery of Novel Resistance-Free RET Tyrosine Kinase Inhibitors Through Extensive MD Trajectories and NRI Analysis.

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Title: Developing Dynamic Structure-Based Pharmacophore and ML-Trained QSAR Models for the Discovery of Novel Resistance-Free RET Tyrosine Kinase Inhibitors Through Extensive MD Trajectories and NRI Analysis.
Authors: Sayyah E; Computational Biology and Molecular Simulations Lab, Department of Biophysics, School of Medicine, Bahçeşehir University, Istanbul, Turkey.; Computational Drug Design Center (HITMER), Bahçeşehir University, Istanbul, Turkey., Oktay L; Computational Biology and Molecular Simulations Lab, Department of Biophysics, School of Medicine, Bahçeşehir University, Istanbul, Turkey.; Computational Drug Design Center (HITMER), Bahçeşehir University, Istanbul, Turkey., Tunc H; Department of Biostatistics and Medical Informatics, School of Medicine, Bahçeşehir University, Istanbul, Turkey., Durdagi S; Computational Biology and Molecular Simulations Lab, Department of Biophysics, School of Medicine, Bahçeşehir University, Istanbul, Turkey.; Computational Drug Design Center (HITMER), Bahçeşehir University, Istanbul, Turkey.; Molecular Therapy Lab, Department of Pharmaceutical Chemistry, School of Pharmacy, Bahçeşehir University, Istanbul, Turkey.
Source: ChemMedChem [ChemMedChem] 2024 Jun 17; Vol. 19 (12), pp. e202300644. Date of Electronic Publication: 2024 May 16.
Publication Type: Journal Article
Journal Info: Publisher: Wiley-VCH Country of Publication: Germany NLM ID: 101259013 Publication Model: Print-Electronic Cited Medium: Internet ISSN: 1860-7187 (Electronic) Linking ISSN: 18607179 NLM ISO Abbreviation: ChemMedChem Subsets: MEDLINE
Database: MEDLINE Ultimate
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  Data: Developing Dynamic Structure-Based Pharmacophore and ML-Trained QSAR Models for the Discovery of Novel Resistance-Free RET Tyrosine Kinase Inhibitors Through Extensive MD Trajectories and NRI Analysis.
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  Data: <searchLink fieldCode="AU" term="%22Sayyah+E%22">Sayyah E</searchLink>; Computational Biology and Molecular Simulations Lab, Department of Biophysics, School of Medicine, Bahçeşehir University, Istanbul, Turkey.; Computational Drug Design Center (HITMER), Bahçeşehir University, Istanbul, Turkey.<br /><searchLink fieldCode="AU" term="%22Oktay+L%22">Oktay L</searchLink>; Computational Biology and Molecular Simulations Lab, Department of Biophysics, School of Medicine, Bahçeşehir University, Istanbul, Turkey.; Computational Drug Design Center (HITMER), Bahçeşehir University, Istanbul, Turkey.<br /><searchLink fieldCode="AU" term="%22Tunc+H%22">Tunc H</searchLink>; Department of Biostatistics and Medical Informatics, School of Medicine, Bahçeşehir University, Istanbul, Turkey.<br /><searchLink fieldCode="AU" term="%22Durdagi+S%22">Durdagi S</searchLink>; Computational Biology and Molecular Simulations Lab, Department of Biophysics, School of Medicine, Bahçeşehir University, Istanbul, Turkey.; Computational Drug Design Center (HITMER), Bahçeşehir University, Istanbul, Turkey.; Molecular Therapy Lab, Department of Pharmaceutical Chemistry, School of Pharmacy, Bahçeşehir University, Istanbul, Turkey.
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  Data: <searchLink fieldCode="JN" term="%22101259013%22">ChemMedChem</searchLink> [ChemMedChem] 2024 Jun 17; Vol. 19 (12), pp. e202300644. <i>Date of Electronic Publication: </i>2024 May 16.
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              Text: 2024 Jun 17
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