Predictive and mechanistic multivariate linear regression models for reaction development
出版年份 2018 全文链接
标题
Predictive and mechanistic multivariate linear regression models for reaction development
作者
关键词
-
出版物
Chemical Science
Volume 9, Issue 9, Pages 2398-2412
出版商
Royal Society of Chemistry (RSC)
发表日期
2018-01-23
DOI
10.1039/c7sc04679k
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注意:仅列出部分参考文献,下载原文获取全部文献信息。- Interpretation of Quantitative Structure–Activity Relationship Models: Past, Present, and Future
- (2017) Pavel Polishchuk Journal of Chemical Information and Modeling
- Parametrization of Non-covalent Interactions for Transition State Interrogation Applied to Asymmetric Catalysis
- (2017) Manuel Orlandi et al. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
- Mechanistic Investigations of the Pd(0)-Catalyzed Enantioselective 1,1-Diarylation of Benzyl Acrylates
- (2017) Manuel Orlandi et al. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
- Exploiting and Understanding the Selectivity of Ru-N-Heterocyclic Carbene Metathesis Catalysts for the Ethenolysis of Cyclic Olefins to α,ω-Dienes
- (2017) Pascal S. Engl et al. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
- Inverting Conventional Chemoselectivity in Pd-Catalyzed Amine Arylations with Multiply Halogenated Pyridines
- (2017) Mitchell H. Keylor et al. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
- Physical Organic Approach to Persistent, Cyclable, Low-Potential Electrolytes for Flow Battery Applications
- (2017) Christo S. Sevov et al. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
- Correlating Reactivity and Selectivity to Cyclopentadienyl Ligand Properties in Rh(III)-Catalyzed C–H Activation Reactions: An Experimental and Computational Study
- (2017) Tiffany Piou et al. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
- Exploiting non-covalent π interactions for catalyst design
- (2017) Andrew J. Neel et al. NATURE
- Parameterization of phosphine ligands demonstrates enhancement of nickel catalysis via remote steric effects
- (2017) Kevin Wu et al. Nature Chemistry
- Developing Comprehensive Computational Parameter Sets To Describe the Performance of Pyridine-Oxazoline and Related Ligands
- (2017) Jing-Yao Guo et al. ACS Catalysis
- Metathesis Activity Encoded in the Metallacyclobutane Carbon-13 NMR Chemical Shift Tensors
- (2017) Christopher P. Gordon et al. ACS Central Science
- The Development of Multidimensional Analysis Tools for Asymmetric Catalysis and Beyond
- (2016) Matthew S. Sigman et al. ACCOUNTS OF CHEMICAL RESEARCH
- Prediction of Stereochemistry using Q2MM
- (2016) Eric Hansen et al. ACCOUNTS OF CHEMICAL RESEARCH
- Enantiodivergent Fluorination of Allylic Alcohols: Data Set Design Reveals Structural Interplay between Achiral Directing Group and Chiral Anion
- (2016) Andrew J. Neel et al. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
- Elucidating the Link between NMR Chemical Shifts and Electronic Structure in d0 Olefin Metathesis Catalysts
- (2016) Stéphanie Halbert et al. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
- Palladium-Catalyzed Enantioselective Redox-Relay Heck Arylation of 1,1-Disubstituted Homoallylic Alcohols
- (2016) Zhi-Min Chen et al. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
- Developing a Modern Approach To Account for Steric Effects in Hammett-Type Correlations
- (2016) Celine B. Santiago et al. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
- Parameterization of phosphine ligands reveals mechanistic pathways and predicts reaction outcomes
- (2016) Zachary L. Niemeyer et al. Nature Chemistry
- SambVca 2. A Web Tool for Analyzing Catalytic Pockets with Topographic Steric Maps
- (2016) Laura Falivene et al. ORGANOMETALLICS
- Chemistry informer libraries: a chemoinformatics enabled approach to evaluate and advance synthetic methods
- (2016) Peter S. Kutchukian et al. Chemical Science
- Predicting Electrocatalytic Properties: Modeling Structure–Activity Relationships of Nitroxyl Radicals
- (2015) David P. Hickey et al. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
- Enantioselective Dehydrogenative Heck Arylations of Trisubstituted Alkenes with Indoles to Construct Quaternary Stereocenters
- (2015) Chun Zhang et al. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
- Quantitatively Analyzing Metathesis Catalyst Activity and Structural Features in Silica-Supported Tungsten Imido–Alkylidene Complexes
- (2015) Victor Mougel et al. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
- A data-intensive approach to mechanistic elucidation applied to chiral anion catalysis
- (2015) A. Milo et al. SCIENCE
- Computational predictions of substituted benzyne and indolyne regioselectivities
- (2015) Elias Picazo et al. TETRAHEDRON LETTERS
- Using IR vibrations to quantitatively describe and predict site-selectivity in multivariate Rh-catalyzed C–H functionalization
- (2015) Elizabeth N. Bess et al. Chemical Science
- Correlating the Effects of the N-Substituent Sizes of Chiral 1,2-Amino Phosphinamide Ligands on Enantioselectivities in Catalytic Asymmetric Henry Reaction Using Physical Steric Parameters
- (2014) Huayin Huang et al. JOURNAL OF ORGANIC CHEMISTRY
- Interrogating selectivity in catalysis using molecular vibrations
- (2014) Anat Milo et al. NATURE
- Contemporary screening approaches to reaction discovery and development
- (2014) Karl D. Collins et al. Nature Chemistry
- Designer substrate library for quantitative, predictive modeling of reaction performance
- (2014) E. N. Bess et al. PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA
- Nanomole-scale high-throughput chemistry for the synthesis of complex molecules
- (2014) A. Buitrago Santanilla et al. SCIENCE
- QSAR analysis of the catalytic asymmetric ethylation of ketone using physical steric parameters of chiral ligand substituents
- (2014) Huayin Huang et al. TETRAHEDRON
- Data Set Modelability by QSAR
- (2013) Alexander Golbraikh et al. Journal of Chemical Information and Modeling
- QSAR Modeling: Where Have You Been? Where Are You Going To?
- (2013) Artem Cherkasov et al. JOURNAL OF MEDICINAL CHEMISTRY
- Catalyst-Controlled Aliphatic C–H Oxidations with a Predictive Model for Site-Selectivity
- (2013) Paul E. Gormisky et al. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
- Cobalt Precursors for High-Throughput Discovery of Base Metal Asymmetric Alkene Hydrogenation Catalysts
- (2013) M. R. Friedfeld et al. SCIENCE
- Scalar Relativistic Computations and Localized Orbital Analyses of Nuclear Hyperfine Coupling and Paramagnetic NMR Chemical Shifts
- (2012) Fredy Aquino et al. Journal of Chemical Theory and Computation
- Constructing a Quantitative Correlation between N-Substituent Sizes of Chiral Ligands and Enantioselectivities in Asymmetric Addition Reactions of Diethylzinc with Benzaldehyde
- (2012) Huayin Huang et al. JOURNAL OF ORGANIC CHEMISTRY
- Multidimensional steric parameters in the analysis of asymmetric catalytic reactions
- (2012) Kaid C. Harper et al. Nature Chemistry
- Predicting and optimizing asymmetric catalyst performance using the principles of experimental design and steric parameters
- (2011) K. C. Harper et al. PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA
- Three-Dimensional Correlation of Steric and Electronic Free Energy Relationships Guides Asymmetric Propargylation
- (2011) K. C. Harper et al. SCIENCE
- A Simple, Multidimensional Approach to High-Throughput Discovery of Catalytic Reactions
- (2011) D. W. Robbins et al. SCIENCE
- Percent buried volume for phosphine and N-heterocyclic carbene ligands: steric properties in organometallic chemistry
- (2010) Hervé Clavier et al. CHEMICAL COMMUNICATIONS
- Predictive modeling in homogeneous catalysis: a tutorial
- (2010) Ana G. Maldonado et al. CHEMICAL SOCIETY REVIEWS
- Factorial Design for Efficient Experimentation
- (2010) IEEE CONTROL SYSTEMS MAGAZINE
- Evaluation of model predictive ability by external validation techniques
- (2010) Viviana Consonni et al. JOURNAL OF CHEMOMETRICS
- Is your QSAR/QSPR descriptor real or trash?
- (2010) Rudolf Kiralj et al. JOURNAL OF CHEMOMETRICS
- Analyzing Pt chemical shifts calculated from relativistic density functional theory using localized orbitals: The role of Pt 5d lone pairs
- (2010) Jochen Autschbach et al. MAGNETIC RESONANCE IN CHEMISTRY
- Linear Free-Energy Relationship Analysis of a Catalytic Desymmetrization Reaction of a Diarylmethane-bis(phenol)
- (2010) Jeffrey L. Gustafson et al. ORGANIC LETTERS
- Attractive noncovalent interactions in asymmetric catalysis: Links between enzymes and small molecule catalysts
- (2010) R. R. Knowles et al. PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA
- Chemical shift tensor – The heart of NMR: Insights into biological aspects of proteins
- (2010) Hazime Saitô et al. PROGRESS IN NUCLEAR MAGNETIC RESONANCE SPECTROSCOPY
- Chemical shift tensors: Theory and application to molecular structural problems
- (2010) Julio C. Facelli PROGRESS IN NUCLEAR MAGNETIC RESONANCE SPECTROSCOPY
- Is Enantioselectivity Predictable in Asymmetric Catalysis?
- (2009) John M. Brown et al. ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
- SambVca: A Web Application for the Calculation of the Buried Volume of N-Heterocyclic Carbene Ligands
- (2009) Albert Poater et al. EUROPEAN JOURNAL OF INORGANIC CHEMISTRY
- Prediction of Enantioselectivity in Rhodium Catalyzed Hydrogenations
- (2009) Patrick J. Donoghue et al. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
- Total synthesis of eudesmane terpenes by site-selective C–H oxidations
- (2009) Ke Chen et al. NATURE
- Analyzing NMR shielding tensors calculated with two-component relativistic methods using spin-free localized molecular orbitals
- (2008) Jochen Autschbach JOURNAL OF CHEMICAL PHYSICS
- Substituent Effects in the Benzene Dimer are Due to Direct Interactions of the Substituents with the Unsubstituted Benzene
- (2008) Steven E. Wheeler et al. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
- Computational prediction of small-molecule catalysts
- (2008) K. N. Houk et al. NATURE
- Computational Descriptors for Chelating P,P- and P,N-Donor Ligands1
- (2008) Natalie Fey et al. ORGANOMETALLICS
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