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List of works by Robert D. Clark

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

scientific article

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

scientific article published on 6 December 2007

A ligand's-eye view of protein binding.

scientific article

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

scientific article published on 3 October 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

scientific article published in October 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

scientific article

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

scientific article

Bioisosterism and Molecular Diversity

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

scientific article published on August 1996

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

scientific article

Consensus scoring for ligand/protein interactions

scientific article published on January 2002

DPRESS: Localizing estimates of predictive uncertainty

scientific article (publication date: 14 July 2009)

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

scientific article published on 24 August 2020

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

scientific article published on March 2003

Enantioselectivity of protoporphyrinogen oxidase-inhibiting herbicides

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

scientific article published on 01 December 1980

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

scientific article published in September 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 ⬇️

scientific article published on December 10, 2011

Managing bias in ROC curves.

scientific article published on 7 February 2008

Modelling in vitro hepatotoxicity using molecular interaction fields and SIMCA.

scientific article

Molecular design and bioavailability

scientific article

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

scientific article published on August 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

scientific article

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

scientific article published in July 2004

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

article

Photophosphorylation in cell envelope vesicles from Halobacteriumhalobium

scientific article published on 01 September 1981

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

scientific article published on 16 January 2018

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

scientific article published on 16 January 2018

Predicting drug pharmacokinetic properties using molecular interaction fields and SIMCA.

scientific article

Predicting mammalian metabolism and toxicity of pesticides in silico

article

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

scientific article published on May 2003

Predicting pKa by Molecular Tree Structured Fingerprints and PLS

article

Preface to the special issue in memory of Phil Magee

scientific article published on 27 March 2008

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

scientific article published on January 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

scientific article

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

scientific article

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

scientific article

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.

scientific article published in July 2006

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

scientific article published on 26 February 2013

Using Cheminformatics in Drug Discovery

scientific article published on 29 August 2015

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

scientific article published on 29 July 2008

Using beta binomials to estimate classification uncertainty for ensemble models

scientific article published on 22 June 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

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