Search Results - "Duca JS"

The current understanding of KRAS oligomerization on membranes.

Authors: Lesgidou N Papadourakis M Mandal N et al.

Source: Current opinion in structural biology [Curr Opin Struct Biol] 2026 Feb; Vol. 96, pp. 103190. Date of Electronic Publication: 2025 Dec 12.

Publication Type: Journal Article; Review

Journal Info: Publisher: Elsevier Science Country of Publication: England NLM ID: 9107784 Publication Model: Print-Electronic Cited Medium: Internet ISSN: 1879-033X (Electronic) Linking ISSN: 0959440X NLM ISO Abbreviation: Curr Opin Struct Biol Subsets: MEDLINE

Holistic in silico developability assessment of novel classes of small proteins using publicly available sequence-based predictors.

Authors: Pais, Daniel A. M. Mayer, Jan-Peter A. Felderer, Karin et al.

Source: Journal of Computer-Aided Molecular Design; 8/20/2024, Vol. 38 Issue 1, p1-14, 14p

A quantitative analysis of ligand binding at the protein-lipid bilayer interface.

Authors: Barkdull, Allison Pearl Holcomb, Matthew Forli, Stefano

Source: Communications Chemistry. 3/22/2025, Vol. 8 Issue 1, p1-13. 13p.

Predicting drug solubility in binary solvent mixtures using graph convolutional networks: a comprehensive deep learning approach.

Authors: Amiri, Masoud Khaleseh, Farnaz

Source: Scientific Reports. 11/28/2025, Vol. 15 Issue 1, p1-28. 28p.

A least-squares-fitting procedure for an efficient preclinical ranking of passive transport across the blood–brain barrier endothelium.

Authors: Jorgensen, Christian Troendle, Evan P. Ulmschneider, Jakob P. et al.

Source: Journal of Computer-Aided Molecular Design; Nov2023, Vol. 37 Issue 11, p537-549, 13p

The maximal and current accuracy of rigorous protein-ligand binding free energy calculations.

Authors: Ross, Gregory A. Lu, Chao Scarabelli, Guido et al.

Source: Communications Chemistry. 10/14/2023, Vol. 6 Issue 1, p1-12. 12p.

Hidden bias in the DUD-E dataset leads to misleading performance of deep learning in structure-based virtual screening.

Authors: Chen L Cruz A Ramsey S et al.

Source: PloS one [PLoS One] 2019 Aug 20; Vol. 14 (8), pp. e0220113. Date of Electronic Publication: 2019 Aug 20 (Print Publication: 2019).

Publication Type: Journal Article; Research Support, N.I.H., Extramural

Journal Info: Publisher: Public Library of Science Country of Publication: United States NLM ID: 101285081 Publication Model: eCollection Cited Medium: Internet ISSN: 1932-6203 (Electronic) Linking ISSN: 19326203 NLM ISO Abbreviation: PLoS One Subsets: MEDLINE

Mapping the Bibliometrics Landscape of AI in Medicine: Methodological Study.

Authors: Shi, Jin Bendig, David Vollmar, Horst Christian et al.

Source: Journal of Medical Internet Research. 2023, Vol. 25 Issue 1, p1-23. 23p.

Relative free-energy calculations for scaffold hopping-type transformations with an automated RE-EDS sampling procedure.

Authors: Ries, Benjamin Normak, Karl Weiß, R. Gregor et al.

Source: Journal of Computer-Aided Molecular Design; Feb2022, Vol. 36 Issue 2, p117-130, 14p

Quantum–mechanical property prediction of solvated drug molecules: what have we learned from a decade of SAMPL blind prediction challenges?

Authors: Tielker, Nicolas Eberlein, Lukas Hessler, Gerhard et al.

Source: Journal of Computer-Aided Molecular Design; Apr2021, Vol. 35 Issue 4, p453-472, 20p

SAMPL7 Host–Guest Challenge Overview: assessing the reliability of polarizable and non-polarizable methods for binding free energy calculations.

Authors: Amezcua, Martin El Khoury, Léa Mobley, David L.

Source: Journal of Computer-Aided Molecular Design; 2021, Vol. 35 Issue 1, p1-35, 35p

The slow but steady rise of binding free energy calculations in drug discovery.

Authors: Xu, Huafeng¹, huafeng@gmail.com

Source: Journal of Computer-Aided Molecular Design; Feb2023, Vol. 37 Issue 2, p67-74, 8p

Computational Insights on the Assembly of the Dengue Virus Membrane-Capsid-RNA Complex.

Authors: Chaudhuri D Majumder S Datta J et al.

Source: The Journal of membrane biology [J Membr Biol] 2025 Feb; Vol. 258 (1), pp. 75-96. Date of Electronic Publication: 2025 Jan 19.

Publication Type: Journal Article

Journal Info: Publisher: Springer Country of Publication: United States NLM ID: 0211301 Publication Model: Print-Electronic Cited Medium: Internet ISSN: 1432-1424 (Electronic) Linking ISSN: 00222631 NLM ISO Abbreviation: J Membr Biol Subsets: MEDLINE

The SAMPL6 SAMPLing challenge: assessing the reliability and efficiency of binding free energy calculations.

Authors: Rizzi, Andrea Jensen, Travis Slochower, David R. et al.

Source: Journal of Computer-Aided Molecular Design; May2020, Vol. 34 Issue 5, p601-633, 33p

A review of the current trends in computational approaches in drug design and metabolism.

Authors: Ouma, Russell B. O. Ngari, Silas M. Kibet, Joshua K.

Source: Discover Public Health. 9/27/2024, Vol. 21 Issue 1, p1-31. 31p.

Intertumoral and intratumoral barriers as approaches for drug delivery and theranostics to solid tumors using stimuli-responsive materials.

Authors: Chenab, Karim Khanmohammadi Malektaj, Haniyeh Nadinlooie, Ali Akbar Ranjbari et al.

Source: Microchimica Acta. Sep2024, Vol. 191 Issue 9, p1-51. 51p.

Using Artificial Intelligence for Safe and Effective Wildfire Evacuations.

Authors: Zhao, Xilei Lovreglio, Ruggiero Kuligowski, Erica et al.

Source: Fire Technology; Mar2021, Vol. 57 Issue 2, p483-485, 3p

Ocular manifestations of the genetic causes of focal and segmental glomerulosclerosis.

Authors: Zhu, Victor Huang, Tess Wang, David et al.

Source: Pediatric Nephrology. Mar2024, Vol. 39 Issue 3, p655-679. 25p.

Myelin bodies in LMX1B-associated nephropathy: potential for misdiagnosis.

Authors: Lei, Li Oh, Gia Sutherland, Scott et al.

Source: Pediatric Nephrology. Sep2020, Vol. 35 Issue 9, p1647-1657. 11p. 1 Color Photograph, 1 Black and White Photograph, 1 Diagram, 2 Charts.

Design, synthesis, and biological evaluation of pyrido[2,3-d]pyrimidine and thieno[2,3-d]pyrimidine derivatives as novel EGFR^L858R/T790M inhibitors.

Authors: Fu, Jianfang Yu, Jie Zhang, Xiang et al.

Source: Journal of Enzyme Inhibition & Medicinal Chemistry. Dec2023, Vol. 38 Issue 1, p1-17. 17p.