المؤلفون: Katrina W. Lexa, Kevin M. Belyk, Jeremy Henle, Bangping Xiang, Robert P. Sheridan, Scott E. Denmark, Rebecca T. Ruck, Edward C. Sherer

مصطلحات موضوعية: Medicine, Microbiology, Sociology, Plant Biology, Space Science, Biological Sciences not elsewhere classified, Chemical Sciences not elsewhere classified, Information Systems not elsewhere classified, “ application, reaction optimization, machine learning, iterative improvement

Relation: https://figshare.com/articles/journal_contribution/Correction_to_Application_of_Machine_Learning_and_Reaction_Optimization_for_the_Iterative_Improvement_of_Enantioselectivity_of_Cinchona-Derived_Phase_Transfer_Catalysts_/24941962

الاتاحة: https://doi.org/10.1021/acs.oprd.3c00475.s001
https://figshare.com/articles/journal_contribution/Correction_to_Application_of_Machine_Learning_and_Reaction_Optimization_for_the_Iterative_Improvement_of_Enantioselectivity_of_Cinchona-Derived_Phase_Transfer_Catalysts_/24941962

المؤلفون: Yunyi Wang, Aili Fan, Ryan D. Cohen, Guilherme Dal Poggetto, Zheng Huang, Haifeng Yang, Gary E. Martin, Edward C. Sherer, Mikhail Reibarkh, Xiao Wang

المصدر: Nature Communications, Vol 14, Iss 1, Pp 1-11 (2023)

مصطلحات موضوعية: Science

وصف الملف: electronic resource

Relation: https://doaj.org/toc/2041-1723

URL الوصول: https://doaj.org/article/4d1a5021e853492f8d7a31ff5b593c3d

المؤلفون: Ryan D. Cohen, Jared S. Wood, Yu-Hong Lam, Alexei V. Buevich, Edward C. Sherer, Mikhail Reibarkh, R. Thomas Williamson, Gary E. Martin

المصدر: Molecules; Volume 28; Issue 6; Pages: 2449

مصطلحات موضوعية: NMR, DFT, chemical shift predictions, benchmark, computational chemistry

جغرافية الموضوع: agris

وصف الملف: application/pdf

Relation: Computational and Theoretical Chemistry; https://dx.doi.org/10.3390/molecules28062449

الاتاحة: https://doi.org/10.3390/molecules28062449

المؤلفون: Katrina W. Lexa (1331877), Kevin M. Belyk (1493473), Jeremy Henle (7905863), Bangping Xiang (1717039), Robert P. Sheridan (1271010), Scott E. Denmark (1310370), Rebecca T. Ruck (1436683), Edward C. Sherer (1393264)

مصطلحات موضوعية: Biochemistry, Genetics, Sociology, Plant Biology, Biological Sciences not elsewhere classified, Mathematical Sciences not elsewhere classified, Chemical Sciences not elsewhere classified, Information Systems not elsewhere classified, specific data set, large training set, interpret various 2d, drug letermovir involves, derived “ bis, alternative descriptor combinations, optimizing reaction conditions, 2d methods tested, key conjugate addition, machine learning approaches, best catalysts identified, machine learning, based approaches, several methods, new catalysts, 177 catalysts, reaction optimization, throughput approach, strong partnership, several ideas, random forest, promoted asymmetrically

Relation: https://figshare.com/articles/journal_contribution/Application_of_Machine_Learning_and_Reaction_Optimization_for_the_Iterative_Improvement_of_Enantioselectivity_of_Cinchona-Derived_Phase_Transfer_Catalysts/17029687

الاتاحة: https://doi.org/10.1021/acs.oprd.1c00155.s001

المؤلفون: Alexander C. Brueckner (3829405), Qiaolin Deng (2309650), Ann E. Cleves (10313490), Charles A. Lesburg (1834624), Juan C. Alvarez (2678584), Mikhail Y. Reibarkh (10313493), Edward C. Sherer (1393264), Ajay N. Jain (1270995)

مصطلحات موضوعية: Biophysics, Biochemistry, Biotechnology, Computational Biology, Space Science, Biological Sciences not elsewhere classified, Chemical Sciences not elsewhere classified, Physical Sciences not elsewhere classified, strain energies, 156 protein-macrocyclic peptide coc., low-energy conformer ensembles, X-ray electron density maps, binding energy estimates, Bound-State Conformers Macrocyclic ., strain energy estimates

Relation: https://figshare.com/articles/journal_contribution/Conformational_Strain_of_Macrocyclic_Peptides_in_Ligand_Receptor_Complexes_Based_on_Advanced_Refinement_of_Bound-State_Conformers/14226333

الاتاحة: https://doi.org/10.1021/acs.jmedchem.0c02159.s001

المؤلفون: Ajay N. Jain, Alexander C. Brueckner, Ann E. Cleves, Mikhail Reibarkh, Edward C. Sherer

المصدر: Journal of Medicinal Chemistry. 66:1955-1971

مصطلحات موضوعية: Drug Discovery, Molecular Medicine

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_________::fbcb5bf80b2c763f1e696cc744337efa
https://doi.org/10.1021/acs.jmedchem.2c01744

المؤلفون: Huifang Yao, Edward C. Sherer, Mei Lu, James Small, Gary E. Martin, Yu-hong Lam, Qinghao Chen, Roy Helmy, Yong Liu, Hao Chen

المصدر: The Journal of Organic Chemistry. 87:15011-15021

مصطلحات موضوعية: Oxidative Stress, Organic Chemistry, Orexin Receptor Antagonists, Oxidation-Reduction, Amides, Carbon

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::f9d8065461c89a075285cc9907b3b8a8
https://doi.org/10.1021/acs.joc.2c01311

المؤلفون: Ryan D. Cohen, Xiao Wang, Edward C. Sherer, Gary E. Martin

المصدر: Magnetic Resonance in Chemistry. 60:963-969

مصطلحات موضوعية: General Materials Science, General Chemistry

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_________::8ea44e1d39159edc5cce3228f29bd935
https://doi.org/10.1002/mrc.5297

المؤلفون: Simon Ng, Alexander C. Brueckner, Soheila Bahmanjah, Qiaolin Deng, Jennifer M. Johnston, Lan Ge, Ruchia Duggal, Bahanu Habulihaz, Benjamin Barlock, Sookhee Ha, Ahmad Sadruddin, Constance Yeo, Corey Strickland, Andrea Peier, Brian Henry, Edward C. Sherer, Anthony W. Partridge

المصدر: Journal of Medicinal Chemistry. 65:9789-9801

مصطلحات موضوعية: Drug Discovery, Molecular Medicine

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::82d4ec6db56ddbda74bf2aedff793236
https://doi.org/10.1021/acs.jmedchem.2c00406

المؤلفون: Edward C. Sherer, Ansuman Bagchi, Birgit Kosjek, Kevin M. Maloney, Zhengwei Peng, Sandra A. Robaire, Robert P. Sheridan, Essam Metwally, Louis-Charles Campeau

المصدر: Organic Process Research & Development. 26:1405-1410

مصطلحات موضوعية: Organic Chemistry, Physical and Theoretical Chemistry

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_________::d1533c2f8804bf4d787878080218a409
https://doi.org/10.1021/acs.oprd.1c00477

المؤلفون: Alexei V. Buevich, Cyndi Qixin He, Barbara Pio, Koppara Samuel, Kaushik Mitra, Edward C. Sherer, Mark T. Cancilla, Harry R. Chobanian

المصدر: Chemical Research in Toxicology. 35:459-474

مصطلحات موضوعية: Models, Molecular, Kinetics, Glucuronides, Magnetic Resonance Spectroscopy, Acylation, General Medicine, Toxicology

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::aee89dbb279ea38c06843b7ee0b86434
https://doi.org/10.1021/acs.chemrestox.1c00366

المؤلفون: Rebecca T. Ruck, Kevin M. Belyk, Robert P. Sheridan, Bangping Xiang, Katrina W. Lexa, Scott E. Denmark, Edward C. Sherer, Jeremy J. Henle

المصدر: Organic Process Research & Development. 26:670-682

مصطلحات موضوعية: Quantitative structure–activity relationship, biology, Computer science, business.industry, Organic Chemistry, Cinchona, biology.organism_classification, Machine learning, computer.software_genre, Catalysis, chemistry.chemical_compound, chemistry, Phase (matter), Artificial intelligence, Physical and Theoretical Chemistry, Cinchonidine, business, computer

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_________::ad944973723865f0f34405151721140a
https://doi.org/10.1021/acs.oprd.1c00155

المؤلفون: Alexander C. Brueckner, Ann E. Cleves, Edward C. Sherer, Qiaolin Deng, Mikhail Reibarkh, Ajay N. Jain, Charles A. Lesburg, Juan C. Alvarez

المصدر: Journal of Medicinal Chemistry. 64:3282-3298

مصطلحات موضوعية: Models, Molecular, Macrocyclic Compounds, Protein Conformation, Binding energy, Molecular Conformation, Peptides, Cyclic, 01 natural sciences, Cocrystal, 03 medical and health sciences, Drug Discovery, Bound state, Humans, Conformational isomerism, 030304 developmental biology, Quantitative Biology::Biomolecules, 0303 health sciences, Strain (chemistry), Chemistry, Proteins, Interaction energy, Ligand (biochemistry), Small molecule, 0104 chemical sciences, 010404 medicinal & biomolecular chemistry, Crystallography, Thermodynamics, Molecular Medicine

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::42213055d2f2991f2d1c48c5b3fdf836
https://doi.org/10.1021/acs.jmedchem.0c02159

المؤلفون: Gioacchino Luca Losacco, Ryan D. Cohen, Jimmy O. DaSilva, Imad A. Haidar Ahmad, Edward C. Sherer, Ian Mangion, Erik L. Regalado

المصدر: Analytical chemistry. 94(35)

مصطلحات موضوعية: Chromatography, Reverse-Phase, Chromatography, Supercritical Fluid, Acids, Analytical Chemistry

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::32e53eb1f9804ceaa6f5a27e45589a3c
https://pubmed.ncbi.nlm.nih.gov/36001377

المؤلفون: null Ryan D. Cohen, null Xiao Wang, null Edward C. Sherer, null Gary E. Martin

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_________::342f9ac953e6fb0eeb78252ac0ebfcb5
https://doi.org/10.1002/mrc.5297/v2/response1

المؤلفون: James K. Harper, Edward C. Sherer, Ryan D. Cohen, Michael J J Recchia, Yizhou Liu, Gary E. Martin, R. Thomas Williamson

المصدر: Organic Letters. 22:8850-8854

مصطلحات موضوعية: One shot, 010405 organic chemistry, Depsidone, Organic Chemistry, Isotropy, 010402 general chemistry, 01 natural sciences, Biochemistry, 0104 chemical sciences, Residual chemical shift anisotropy, chemistry.chemical_compound, chemistry, L glutamate, Lyotropic, Physical chemistry, Density functional theory, Physical and Theoretical Chemistry, Anisotropy

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::bffc8381d8cf35abe118791f1ef5a1d8
https://doi.org/10.1021/acs.orglett.0c03225

المؤلفون: Charles A. Lesburg, Alexander C. Brueckner, Qiaolin Deng, Ann E. Cleves, Edward C. Sherer, Mikhail Reibarkh, Ajay N. Jain

المصدر: Journal of Medicinal Chemistry. 63:10509-10528

مصطلحات موضوعية: Models, Molecular, Diffraction, Quantitative Biology::Biomolecules, 0303 health sciences, Electron density, Protein Conformation, Chemistry, Ligand, Electrons, Electron, Crystallography, X-Ray, Ligands, Peptides, Cyclic, 01 natural sciences, Force field (chemistry), 0104 chemical sciences, 010404 medicinal & biomolecular chemistry, 03 medical and health sciences, Protein structure, Chemical physics, Drug Discovery, Molecular Medicine, Conformational ensembles, Conformational isomerism, 030304 developmental biology

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::de61ef0c116f6c0ccb929b0da9c853df
https://doi.org/10.1021/acs.jmedchem.0c01373

المؤلفون: Edward C. Sherer, Louis-Charles Campeau, Aleksandra Nilova, David R. Stuart

المصدر: Journal of Medicinal Chemistry. 63:13389-13396

مصطلحات موضوعية: Active ingredient, 0303 health sciences, Chemistry, Substitution (logic), Design elements and principles, Context (language use), Druglikeness, 01 natural sciences, Small molecule, 0104 chemical sciences, 010404 medicinal & biomolecular chemistry, 03 medical and health sciences, Computational chemistry, Drug Discovery, Molecular Medicine, 030304 developmental biology

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_________::b7dc2e7eeb24b6c7aef1a9df3cf8dd12
https://doi.org/10.1021/acs.jmedchem.0c00915

المؤلفون: Gerald J. Tanoury, Yuriy A. Abramov, Ravi S. Ananthula, Antonio Ramirez, Lori R. Hilden, Jennifer M. Elward, Per-Ola Norrby, Edward C. Sherer, Sten O. Nilsson Lill, Jason Mustakis, Yu-hong Lam

المصدر: Organic Process Research & Development. 24:1496-1507

مصطلحات موضوعية: Drug development, 010405 organic chemistry, Computer science, Drug discovery, Management science, Process development, Organic Chemistry, State (computer science), Physical and Theoretical Chemistry, 010402 general chemistry, 01 natural sciences, Reaction modeling, 0104 chemical sciences

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_________::d0a51d315e8d48cdfb966f1ba7c2ac46
https://doi.org/10.1021/acs.oprd.0c00222

المؤلفون: Edward C. Sherer, Vlad Bacauanu, Patrick J. Sarver, Yu-hong Lam, Danielle M. Schultz, David W. C. MacMillan, Daniel A. DiRocco

المصدر: Nature Chemistry. 12:459-467

مصطلحات موضوعية: chemistry.chemical_classification, Trifluoromethyl, Trifluoromethylation, General Chemical Engineering, Substrate (chemistry), chemistry.chemical_element, General Chemistry, Combinatorial chemistry, Copper, Catalysis, chemistry.chemical_compound, chemistry, Reagent, Selectivity, Alkyl

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_________::9a4079657620f520de139b564e477122
https://doi.org/10.1038/s41557-020-0436-1