Related references
Note: Only part of the references are listed.Interpretation of Quantitative Structure Activity Relationship Models: Past, Present, and Future
Pavel Polishchuk
JOURNAL OF CHEMICAL INFORMATION AND MODELING (2017)
Parametrization of Non-covalent Interactions for Transition State Interrogation Applied to Asymmetric Catalysis
Manuel Orlandi et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2017)
Mechanistic Investigations of the Pd(0)-Catalyzed Enantioselective 1,1-Diarylation of Benzyl Acrylates
Manuel Orlandi et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2017)
Exploiting and Understanding the Selectivity of Ru-N-Heterocyclic Carbene Metathesis Catalysts for the Ethenolysis of Cyclic Olefins to α,ω-Dienes
Pascal S. Engl et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2017)
Inverting Conventional Chemoselectivity in Pd-Catalyzed Amine Arylations with Multiply Halogenated Pyridines
Mitchell H. Keylor et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2017)
Physical Organic Approach to Persistent, Cyclable, Low-Potential Electrolytes for Flow Battery Applications
Christo S. Sevov et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2017)
Correlating Reactivity and Selectivity to Cyclopentadienyl Ligand Properties in Rh(III)-Catalyzed C-H Activation Reactions: An Experimental and Computational Study
Tiffany Piou et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2017)
Exploiting non-covalent π interactions for catalyst design
Andrew J. Neel et al.
NATURE (2017)
Parameterization of phosphine ligands demonstrates enhancement of nickel catalysis via remote steric effects
Kevin Wu et al.
NATURE CHEMISTRY (2017)
Developing Comprehensive Computational Parameter Sets To Describe the Performance of Pyridine-Oxazoline and Related Ligands
Jing-Yao Guo et al.
ACS CATALYSIS (2017)
Metathesis Activity Encoded in the Metallacyclobutane Carbon-13 NMR Chemical Shift Tensors
Christopher P. Gordon et al.
ACS CENTRAL SCIENCE (2017)
Orbital Analysis of Carbon-13 Chemical Shift Tensors Reveals Patterns to Distinguish Fischer and Schrock Carbenes
Keishi Yamamoto et al.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION (2017)
Study on the Catalytic Behavior of Bifunctional Hydrogen-Bonding Catalysts Guided by Free Energy Relationship Analysis of Steric Parameters
Chen Yang et al.
CHEMISTRY-A EUROPEAN JOURNAL (2017)
13C NMR Spectroscopy of N-Heterocyclic Carbenes Can Selectively Probe σ Donation in Gold(I) Complexes
Demian Marchione et al.
CHEMISTRY-A EUROPEAN JOURNAL (2017)
Quantifying and understanding the steric properties of N-heterocyclic carbenes
Adrian Gomez-Suarez et al.
CHEMICAL COMMUNICATIONS (2017)
The Development of Multidimensional Analysis Tools for Asymmetric Catalysis and Beyond
Matthew S. Sigman et al.
ACCOUNTS OF CHEMICAL RESEARCH (2016)
Prediction of Stereochemistry using Q2MM
Eric Hansen et al.
ACCOUNTS OF CHEMICAL RESEARCH (2016)
Enantiodivergent Fluorination of Allylic Alcohols: Data Set Design Reveals Structural Interplay between Achiral Directing Group and Chiral Anion
Andrew J. Neel et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2016)
Elucidating the Link between NMR Chemical Shifts and Electronic Structure in d0 Olefin Metathesis Catalysts
Stephanie Halbert et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2016)
Palladium-Catalyzed Enantioselective Redox-Relay Heck Arylation of 1,1-Disubstituted Homoallylic Alcohols
Zhi-Min Chen et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2016)
Developing a Modern Approach To Account for Steric Effects in Hammett-Type Correlations
Celine B. Santiago et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2016)
Parameterization of phosphine ligands reveals mechanistic pathways and predicts reaction outcomes
Zachary L. Niemeyer et al.
NATURE CHEMISTRY (2016)
SambVca 2. A Web Tool for Analyzing Catalytic Pockets with Topographic Steric Maps
Laura Falivene et al.
ORGANOMETALLICS (2016)
Chemistry informer libraries: a chemoinformatics enabled approach to evaluate and advance synthetic methods
Peter S. Kutchukian et al.
CHEMICAL SCIENCE (2016)
Predicting Electrocatalytic Properties: Modeling Structure-Activity Relationships of Nitroxyl Radicals
David P. Hickey et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2015)
Enantioselective Dehydrogenative Heck Arylations of Trisubstituted Alkenes with Indoles to Construct Quaternary Stereocenters
Chun Zhang et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2015)
Quantitatively Analyzing Metathesis Catalyst Activity and Structural Features in Silica-Supported Tungsten Imido-Alkylidene Complexes
Victor Mougel et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2015)
A data-intensive approach to mechanistic elucidation applied to chiral anion catalysis
Anat Milo et al.
SCIENCE (2015)
Computational predictions of substituted benzyne and indolyne regioselectivities
Elias Picazo et al.
TETRAHEDRON LETTERS (2015)
Using IR vibrations to quantitatively describe and predict site-selectivity in multivariate Rh-catalyzed C-H functionalization
Elizabeth N. Bess et al.
CHEMICAL SCIENCE (2015)
Nanomole-scale high-throughput chemistry for the synthesis of complex molecules
Alexander Buitrago Santanilla et al.
SCIENCE (2015)
Data Set Modelability by QSAR
Alexander Golbraikh et al.
JOURNAL OF CHEMICAL INFORMATION AND MODELING (2014)
QSAR Modeling: Where Have You Been? Where Are You Going To?
Artem Cherkasov et al.
JOURNAL OF MEDICINAL CHEMISTRY (2014)
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
Huayin Huang et al.
JOURNAL OF ORGANIC CHEMISTRY (2014)
Interrogating selectivity in catalysis using molecular vibrations
Anat Milo et al.
NATURE (2014)
Contemporary screening approaches to reaction discovery and development
Karl D. Collins et al.
NATURE CHEMISTRY (2014)
Designer substrate library for quantitative, predictive modeling of reaction performance
Elizabeth N. Bess et al.
PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA (2014)
QSAR analysis of the catalytic asymmetric ethylation of ketone using physical steric parameters of chiral ligand substituents
Huayin Huang et al.
TETRAHEDRON (2014)
Catalyst-Controlled Aliphatic C-H Oxidations with a Predictive Model for Site-Selectivity
Paul E. Gormisky et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2013)
Cobalt Precursors for High-Throughput Discovery of Base Metal Asymmetric Alkene Hydrogenation Catalysts
Max R. Friedfeld et al.
SCIENCE (2013)
Scalar Relativistic Computations and Localized Orbital Analyses of Nuclear Hyperfine Coupling and Paramagnetic NMR Chemical Shifts
Fredy Aquino et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2012)
Constructing a Quantitative Correlation between N-Substituent Sizes of Chiral Ligands and Enantioselectivities in Asymmetric Addition Reactions of Diethylzinc with Benzaldehyde
Huayin Huang et al.
JOURNAL OF ORGANIC CHEMISTRY (2012)
Multidimensional steric parameters in the analysis of asymmetric catalytic reactions
Kaid C. Harper et al.
NATURE CHEMISTRY (2012)
Predicting and optimizing asymmetric catalyst performance using the principles of experimental design and steric parameters
Kaid C. Harper et al.
PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA (2011)
Chemical shift tensors: Theory and application to molecular structural problems
Julio C. Facelli
PROGRESS IN NUCLEAR MAGNETIC RESONANCE SPECTROSCOPY (2011)
Three-Dimensional Correlation of Steric and Electronic Free Energy Relationships Guides Asymmetric Propargylation
Kaid C. Harper et al.
SCIENCE (2011)
A Simple, Multidimensional Approach to High-Throughput Discovery of Catalytic Reactions
Daniel W. Robbins et al.
SCIENCE (2011)
Percent buried volume for phosphine and N-heterocyclic carbene ligands: steric properties in organometallic chemistry
Herve Clavier et al.
CHEMICAL COMMUNICATIONS (2010)
Predictive modeling in homogeneous catalysis: a tutorial
Ana G. Maldonado et al.
CHEMICAL SOCIETY REVIEWS (2010)
Factorial Design for Efficient Experimentation GENERATING INFORMATIVE DATA FOR SYSTEM IDENTIFICATION
James C. Spall
IEEE CONTROL SYSTEMS MAGAZINE (2010)
Evaluation of model predictive ability by external validation techniques
Viviana Consonni et al.
JOURNAL OF CHEMOMETRICS (2010)
Is your QSAR/QSPR descriptor real or trash?
Rudolf Kiralj et al.
JOURNAL OF CHEMOMETRICS (2010)
Linear Free-Energy Relationship Analysis of a Catalytic Desymmetrization Reaction of a Diarylmethane-bis(phenol)
Jeffrey L. Gustafson et al.
ORGANIC LETTERS (2010)
Attractive noncovalent interactions in asymmetric catalysis: Links between enzymes and small molecule catalysts
Robert R. Knowles et al.
PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA (2010)
Chemical shift tensor - The heart of NMR: Insights into biological aspects of proteins
Hazime Saito et al.
PROGRESS IN NUCLEAR MAGNETIC RESONANCE SPECTROSCOPY (2010)
Is Enantioselectivity Predictable in Asymmetric Catalysis?
John M. Brown et al.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION (2009)
SambVca: A Web Application for the Calculation of the Buried Volume of N-Heterocyclic Carbene Ligands
Albert Poater et al.
EUROPEAN JOURNAL OF INORGANIC CHEMISTRY (2009)
Prediction of Enantioselectivity in Rhodium Catalyzed Hydrogenations
Patrick J. Donoghue et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2009)
Total synthesis of eudesmane terpenes by site-selective C-H oxidations
Ke Chen et al.
NATURE (2009)
Analyzing NMR shielding tensors calculated with two-component relativistic methods using spin-free localized molecular orbitals
Jochen Autschbacha
JOURNAL OF CHEMICAL PHYSICS (2008)
Substituent effects in the benzene dimer are due to direct interactions of the substituents with the unsubstituted benzene
Steven E. Wheeler et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2008)
Analyzing Pt chemical shifts calculated from relativistic density functional theory using localized orbitals: The role of Pt 5d lone pairs
Jochen Autschbach et al.
MAGNETIC RESONANCE IN CHEMISTRY (2008)
Computational prediction of small-molecule catalysts
K. N. Houk et al.
NATURE (2008)
Computational descriptors for chelating P,P- and P,N-donor ligands
Natalie Fey et al.
ORGANOMETALLICS (2008)
Purposeful selection of variables in logistic regression
Zoran Bursac et al.
SOURCE CODE FOR BIOLOGY AND MEDICINE (2008)
Principles of QSAR models validation: internal and external
Paola Gramatica
QSAR & COMBINATORIAL SCIENCE (2007)
Quantitative structure-activity relationships of ruthenium catalysts for olefin metathesis
Giovanni Occhipinti et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2006)
Design and assembly of virtual homogeneous catalyst libraries -: Towards in silico catalyst optimisation
JA Hageman et al.
ADVANCED SYNTHESIS & CATALYSIS (2006)
Ligand Descriptor analysis in nickel-catalysed hydrocyanation: A combined experimental and theoretical study
E Burello et al.
ADVANCED SYNTHESIS & CATALYSIS (2005)
The problem of overfitting
DM Hawkins
JOURNAL OF CHEMICAL INFORMATION AND COMPUTER SCIENCES (2004)
Combinatorial explosion in homogeneous catalysis: Screening 60,000 cross-coupling reactions
E Burello et al.
ADVANCED SYNTHESIS & CATALYSIS (2004)
An integrated approach combining reaction engineering and design of experiments for optimizing reactions
DM Roberge
ORGANIC PROCESS RESEARCH & DEVELOPMENT (2004)
A combined experimental and theoretical study examining the binding of N-heterocyclic carbenes (NHC) to the Cp*RuCl (Cp* = η5-C5Me5) moiety:: Insight into stereoelectronic differences between unsaturated and saturated NHC ligands
AC Hillier et al.
ORGANOMETALLICS (2003)
Methods for reliability and uncertainty assessment and for applicability evaluations of classification- and regression-based QSARs
L Eriksson et al.
ENVIRONMENTAL HEALTH PERSPECTIVES (2003)
Quantum mechanical models correlating structure with selectivity:: Predicting the enantioselectivity of β-amino alcohol catalysts in aldehyde alkylation
MC Kozlowski et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2003)
The importance of being earnest: Validation is the absolute essential for successful application and interpretation of QSPR models
A Tropsha et al.
QSAR & COMBINATORIAL SCIENCE (2003)
Using stereocartography for predicting efficacy of stereoinduction by chiral catalysts
KB Lipkowitz et al.
CHIRALITY (2003)
A quantitative model for predicting enzyme enantio selectivity:: application to Burkholderia cepacia lipase and 3-(aryloxy)-1,2-propanediol derivatives
S Tomic et al.
JOURNAL OF MOLECULAR GRAPHICS & MODELLING (2002)
Substituent effects on the electronic structure and pKa of benzoic acid
CA Hollingsworth et al.
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY (2002)
Comparison of different atomic charge schemes for predicting pKa variations in substituted anilines and phenols
KC Gross et al.
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY (2002)
Logistic regression and artificial neural network classification models: a methodology review
S Dreiseitl et al.
JOURNAL OF BIOMEDICAL INFORMATICS (2002)
Beware of q(2)!
A Golbraikh et al.
JOURNAL OF MOLECULAR GRAPHICS & MODELLING (2002)
Internal validation of predictive models: Efficiency of some procedures for logistic regression analysis
EW Steyerberg et al.
JOURNAL OF CLINICAL EPIDEMIOLOGY (2001)
Ligand bite angle effects in metal-catalyzed C-C bond formation
PWNM van Leeuwen et al.
CHEMICAL REVIEWS (2000)
Share Paper
