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. |
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| 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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| ISSN: | 1860-7187 |
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| DOI: | 10.1002/cmdc.202300644 |
