Lista de obras - Robert D. Clark - Dominio Público Uruguay

"Lead hopping". Validation of topomer similarity as a superior predictor of similar biological activities

artículo científico publicado en 2004

A knowledge-based approach to generating diverse but energetically representative ensembles of ligand conformers

artículo científico publicado en 2007

A ligand's-eye view of protein binding.

artículo científico publicado en 2008

A marriage made in torsional space: using GALAHAD models to drive pharmacophore multiplet searches

artículo científico publicado en 2006

A simplified method for the detection of neomycin phosphotransferase II activity in transformed plant tissues

article

Alignment of three-dimensional molecules using an image recognition algorithm

artículo científico publicado en 2004

Applications of Scaled Rank—Sum Statistics in Herbicide QSAR

Association of ferredoxin-NADP+ oxidoreductase with the chloroplast cytochrome b-f complex

scholarly article by R.D. Clark published in August 1984

Back Cover: Cover Image, Volume 74, Issue 9

Balancing Representativeness Against Diversity using OptimizableK-Dissimilarity and Hierarchical Clustering

article

Balancing focused combinatorial libraries based on multiple GPCR ligands

artículo científico publicado en 2006

Best of both worlds: combining pharma data and state of the art modeling technology to improve in Silico pKa prediction

artículo científico publicado en 2014

Bioisosterism and Molecular Diversity

Bioisosterism as a molecular diversity descriptor: steric fields of single "topomeric" conformers.

artículo científico publicado en 1996

Boosted leave-many-out cross-validation: the effect of training and test set diversity on PLS statistics

artículo científico publicado en 2003

Consensus scoring for ligand/protein interactions

artículo científico publicado en 2002

DPRESS: Localizing estimates of predictive uncertainty

artículo científico publicado en 2009

Design and tests of prospective property predictions for novel antimalarial 2-aminopropylaminoquinolones

artículo científico publicado en 2020

Efficient generation, storage, and manipulation of fully flexible pharmacophore multiplets and their use in 3-D similarity searching

artículo científico

Enantioselectivity of protoporphyrinogen oxidase-inhibiting herbicides

Enzyme crypticity as an indicator of membrane orientation in envelope vesicles from halobacteria

artículo científico publicado en 1980

GALAHAD: 1. pharmacophore identification by hypermolecular alignment of ligands in 3D.

artículo científico publicado en 2006

Getting past diversity in assessing virtual library designs

Lions and tigers and bears, oh my! Three barriers to progress in computer-aided molecular design ⬇️

artículo científico publicado el 10 de diciembre de 2011

Managing bias in ROC curves.

artículo científico publicado en 2008

Modelling in vitro hepatotoxicity using molecular interaction fields and SIMCA.

artículo científico publicado en 2004

Molecular design and bioavailability

artículo científico publicado en 2003

Neighborhood behavior: a useful concept for validation of "molecular diversity" descriptors

artículo científico publicado en 1996

OptDesign: Extending Optimizable k-Dissimilarity Selection to Combinatorial Library Design

article by Robert D. Clark et al published 26 August 2003 in ChemInform

OptDesign: extending optimizable k-dissimilarity selection to combinatorial library design

artículo científico publicado en 2003

OptiDock: virtual HTS of combinatorial libraries by efficient sampling of binding modes in product space

artículo científico publicado en 2004

OptiSim: An Extended Dissimilarity Selection Method for Finding Diverse Representative Subsets‡

article

Photophosphorylation in cell envelope vesicles from Halobacteriumhalobium

artículo científico publicado en 1981

Physiologically Based Pharmacokinetic Modeling in Lead Optimization. 1. Evaluation and Adaptation of GastroPlus To Predict Bioavailability of Medchem Series

artículo científico publicado en 2018

Physiologically Based Pharmacokinetic Modeling in Lead Optimization. 2. Rational Bioavailability Design by Global Sensitivity Analysis To Identify Properties Affecting Bioavailability

artículo científico publicado en 2018

Predicting drug pharmacokinetic properties using molecular interaction fields and SIMCA.

artículo científico publicado en 2003

Predicting mammalian metabolism and toxicity of pesticides in silico

article

Predicting pK(a) by molecular tree structured fingerprints and PLS.

artículo científico publicado en 2003

Predicting pKa by Molecular Tree Structured Fingerprints and PLS

article

Preface to the special issue in memory of Phil Magee

artículo científico publicado en 2008

Prospective ligand- and target-based 3D QSAR: state of the art 2008.

artículo científico publicado en 2009

Putting deep learning in perspective for pest management scientists

scientific article published on 15 March 2020

Pyrazole phenyl ether herbicides inhibit protoporphyrinogen oxidase

article

Rank-order analysis for robust multiresponse, multiblock comparisons: Evaluation of herbicide interactions

scholarly article by David Lee Duewer & Robert D. Clark published November 1991 in Journal of Chemometrics

SYBYL line notation (SLN): a single notation to represent chemical structures, queries, reactions, and virtual libraries

artículo científico publicado en 2008

Spectrally distinct cytochrome b-563 components in a chloroplast cytochrome b-f complex: Interaction with a hydroxyquinoline N-oxide.

scientific article published on October 1983

Statistical variation in progressive scrambling

article

Structural unit analysis identifies lead series and facilitates scaffold hopping in combinatorial chemistry

artículo científico publicado en 2006

Synthesis and herbicidal activity of phenylproparginols

Synthesis of Protoporphyrinogen Oxidase Inhibitors

Tales from the war on error: the art and science of curating QSAR data

artículo científico publicado en 2015

The effect of structural redundancy in validation sets on virtual screening performance

scholarly article by Robert D. Clark et al published September 2009 in Journal of Chemometrics

The effects of biasing torsional mutations in a conformational GA.

artículo científico publicado en 2006

Through the looking glass: adventures in kinase inhibitor design and optimization.

artículo científico publicado en 2013

Using Cheminformatics in Drug Discovery

artículo científico publicado en 2015

Using a staged multi-objective optimization approach to find selective pharmacophore models

artículo científico publicado en 2008

Using beta binomials to estimate classification uncertainty for ensemble models

artículo científico publicado en 2014

Validating Novel QSAR Descriptors for Use in Diversity Analysis

scholarly article published 2000

Virtual Compound Libraries: A New Approach to Decision Making in Molecular Discovery Research

article

Visualizing substructural fingerprints

scholarly article by Robert D. Clark et al published 2000 in Journal of Molecular Graphics & Modelling

Lista de obras de Robert D. Clark

"Lead hopping". Validation of topomer similarity as a superior predictor of similar biological activities

A knowledge-based approach to generating diverse but energetically representative ensembles of ligand conformers

A ligand's-eye view of protein binding.

A marriage made in torsional space: using GALAHAD models to drive pharmacophore multiplet searches

A simplified method for the detection of neomycin phosphotransferase II activity in transformed plant tissues

Alignment of three-dimensional molecules using an image recognition algorithm

Applications of Scaled Rank—Sum Statistics in Herbicide QSAR

Association of ferredoxin-NADP+ oxidoreductase with the chloroplast cytochrome b-f complex

Back Cover: Cover Image, Volume 74, Issue 9

Balancing Representativeness Against Diversity using OptimizableK-Dissimilarity and Hierarchical Clustering

Balancing focused combinatorial libraries based on multiple GPCR ligands

Best of both worlds: combining pharma data and state of the art modeling technology to improve in Silico pKa prediction

Bioisosterism and Molecular Diversity

Bioisosterism as a molecular diversity descriptor: steric fields of single "topomeric" conformers.

Boosted leave-many-out cross-validation: the effect of training and test set diversity on PLS statistics

Consensus scoring for ligand/protein interactions

DPRESS: Localizing estimates of predictive uncertainty

Design and tests of prospective property predictions for novel antimalarial 2-aminopropylaminoquinolones

Efficient generation, storage, and manipulation of fully flexible pharmacophore multiplets and their use in 3-D similarity searching

Enantioselectivity of protoporphyrinogen oxidase-inhibiting herbicides

Enzyme crypticity as an indicator of membrane orientation in envelope vesicles from halobacteria

GALAHAD: 1. pharmacophore identification by hypermolecular alignment of ligands in 3D.

Getting past diversity in assessing virtual library designs

Lions and tigers and bears, oh my! Three barriers to progress in computer-aided molecular design ⬇️

Managing bias in ROC curves.

Modelling in vitro hepatotoxicity using molecular interaction fields and SIMCA.

Molecular design and bioavailability

Neighborhood behavior: a useful concept for validation of "molecular diversity" descriptors

OptDesign: Extending Optimizable k-Dissimilarity Selection to Combinatorial Library Design

OptDesign: extending optimizable k-dissimilarity selection to combinatorial library design

OptiDock: virtual HTS of combinatorial libraries by efficient sampling of binding modes in product space

OptiSim: An Extended Dissimilarity Selection Method for Finding Diverse Representative Subsets‡

Photophosphorylation in cell envelope vesicles from Halobacteriumhalobium

Physiologically Based Pharmacokinetic Modeling in Lead Optimization. 1. Evaluation and Adaptation of GastroPlus To Predict Bioavailability of Medchem Series

Physiologically Based Pharmacokinetic Modeling in Lead Optimization. 2. Rational Bioavailability Design by Global Sensitivity Analysis To Identify Properties Affecting Bioavailability

Predicting drug pharmacokinetic properties using molecular interaction fields and SIMCA.

Predicting mammalian metabolism and toxicity of pesticides in silico

Predicting pK(a) by molecular tree structured fingerprints and PLS.

Predicting pKa by Molecular Tree Structured Fingerprints and PLS

Preface to the special issue in memory of Phil Magee

Prospective ligand- and target-based 3D QSAR: state of the art 2008.

Putting deep learning in perspective for pest management scientists

Pyrazole phenyl ether herbicides inhibit protoporphyrinogen oxidase

Rank-order analysis for robust multiresponse, multiblock comparisons: Evaluation of herbicide interactions

SYBYL line notation (SLN): a single notation to represent chemical structures, queries, reactions, and virtual libraries

Spectrally distinct cytochrome b-563 components in a chloroplast cytochrome b-f complex: Interaction with a hydroxyquinoline N-oxide.

Statistical variation in progressive scrambling

Structural unit analysis identifies lead series and facilitates scaffold hopping in combinatorial chemistry

Synthesis and herbicidal activity of phenylproparginols

Synthesis of Protoporphyrinogen Oxidase Inhibitors

Tales from the war on error: the art and science of curating QSAR data

The effect of structural redundancy in validation sets on virtual screening performance

The effects of biasing torsional mutations in a conformational GA.

Through the looking glass: adventures in kinase inhibitor design and optimization.

Using Cheminformatics in Drug Discovery

Using a staged multi-objective optimization approach to find selective pharmacophore models

Using beta binomials to estimate classification uncertainty for ensemble models

Validating Novel QSAR Descriptors for Use in Diversity Analysis

Virtual Compound Libraries: A New Approach to Decision Making in Molecular Discovery Research

Visualizing substructural fingerprints