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List of works by Peter Willett

A Simulation Study of the Use of Similarity Fusion for Virtual Screening

scientific article published in 2011

A bibliometric analysis of the Journal of Molecular Graphics and Modelling

scientific article published on 24 March 2007

A bibliometric analysis of the Journal of Molecular Graphics and Modelling: An update

scientific article published in 2022

A fourier fingerprint-based method for protein surface representation.

scientific article

A graph-theory method for pattern identification in geographical epidemiology--a preliminary application to deprivation and mortality

scientific article published on 13 May 2009

A sphere-based descriptor for matching protein structures

scientific article

A structural similarity analysis of double-helical DNA

scientific article published on 01 October 2004

Academic communities

Alignment of three-dimensional molecules using an image recognition algorithm

scientific article published in October 2004

Analysis and display of the size dependence of chemical similarity coefficients

scientific article published on 01 May 2003

Analysis and use of fragment-occurrence data in similarity-based virtual screening

scientific article

Analysis of data fusion methods in virtual screening: similarity and group fusion

scientific article

Analysis of data fusion methods in virtual screening: theoretical model

scientific article

Analysis of neighborhood behavior in lead optimization and array design

scientific article published in February 2009

Applications of n‐grams in textual information systems

Ask the experts: focus on computational chemistry

scientific article published in June 2011

Assessment of additive/nonadditive effects in structure-activity relationships: implications for iterative drug design

scientific article

Bibliometric analysis of Chinese research on cyclization, MALDI-TOF, and antibiotics.

scientific article

Bit-String Methods for Selective Compound Acquisition

scientific article published in March 2000

CLIP: similarity searching of 3D databases using clique detection

scientific article

COGNAC: a web server for searching and annotating hydrogen-bonded base interactions in RNA three-dimensional structures

scientific article

Calculating the knowledge-based similarity of functional groups using crystallographic data

scientific article

Calculation of intersubstituent similarity using R-group descriptors

scientific article published on 01 March 2003

Calculation of substructural analysis weights using a genetic algorithm

scientific article published on 4 February 2015

Chemical Similarity Searching

scientific article (publication date: November 1998)

Chemical graph matching using transputer networks

scientific article published in October 1988

Chemoinformatics - similarity and diversity in chemical libraries

scientific article

Chemoinformatics Research at the University of Sheffield: A History and Citation Analysis

Chemoinformatics Techniques for Processing Chemical Structure Databases

scientific article published on 5 June 2006

Chemoinformatics at the University of Sheffield 2002-2014.

scientific article

Clustering files of chemical structures using the Székely-Rizzo generalization of Ward's method

scientific article

Clustering files of chemical structures using the fuzzy k-means clustering method

scientific article published in May 2004

Combination Rules for Group Fusion in Similarity-Based Virtual Screening

scientific article published on 14 July 2010

Combination of fingerprint-based similarity coefficients using data fusion

scientific article

Combination of similarity rankings using data fusion

scientific article

Combinatorial library design using a multiobjective genetic algorithm

scientific article

Combining multiple classifications of chemical structures using consensus clustering

scientific article published on 10 March 2012

Commentary: the first twelve years of the Journal of Cheminformatics

Comparison of Maximum Common Subgraph Isomorphism Algorithms for the Alignment of 2D Chemical Structures

scientific article published on 23 October 2017

Comparison of US and UK rankings of LIS journals

Comparison of chemical clustering methods using graph- and fingerprint-based similarity measures

scientific article published in March 2003

Comparison of fingerprint-based methods for virtual screening using multiple bioactive reference structures

scientific article published on May 2004

Comparison of ranking methods for virtual screening in lead-discovery programs

scientific article published in March 2003

Comparison of topological descriptors for similarity-based virtual screening using multiple bioactive reference structures

scientific article published on 29 September 2004

Computational methods for the analysis of molecular diversity

scientific article published in 2002

Computer analysis of chemical reaction information for storage and retrieval ⬇️

PhD thesis of Prof. Peter Willet

Cross-Classified Multilevel Modelling of the Effectiveness of Similarity-Based Virtual Screening

scientific article published on 6 November 2017

Designing focused libraries using MoSELECT.

scientific article

Development and validation of a genetic algorithm for flexible docking

scientific article (publication date: 4 April 1997)

Effect of data standardization on chemical clustering and similarity searching

scientific article

Effectiveness of 2D Fingerprints for Scaffold Hopping ⬇️

scientific article published on March 1, 2011

Effectiveness of graph-based and fingerprint-based similarity measures for virtual screening of 2D chemical structure databases

scientific article published in January 2002

Enhancing the Effectiveness of Virtual Screening by Fusing Nearest Neighbor Lists:  A Comparison of Similarity Coefficients

scientific article published in September 2004

Enhancing the effectiveness of similarity-based virtual screening using nearest-neighbor information

scientific article published on 01 November 2005

Evaluation of a Bayesian inference network for ligand-based virtual screening

scientific article (publication date: 29 April 2009)

Evaluation of machine-learning methods for ligand-based virtual screening

scientific article published on 5 January 2007

Evaluation of molecular similarity and molecular diversity methods using biological activity data

scientific article

Evaluation of similarity measures for searching the dictionary of natural products database

scientific article published in March 2003

Evaluation of the EVA descriptor for QSAR studies: 3. The use of a genetic algorithm to search for models with enhanced predictive properties (EVA_GA).

scientific article published in January 2000

From chemical documentation to chemoinformatics: 50 years of chemical information science

scientific article published on 13 June 2008

Fusing similarity rankings in ligand-based virtual screening

scientific article published on 24 February 2013

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

scientific article published in September 2006

GAPDOCK: a Genetic Algorithm Approach to Protein Docking in CAPRI round 1.

scientific article

Generation and display of activity-weighted chemical hyperstructures

scientific article published in January 2003

Genetic algorithms in molecular recognition and design

scientific article

Genomic data analysis using DNA structure: an analysis of conserved nongenic sequences and ultraconserved elements

scientific article published in March 2006

Graph-theoretic techniques for macromolecular docking

scientific article published in March 2000

Guest editorial

Heuristics for similarity searching of chemical graphs using a maximum common edge subgraph algorithm

scientific article published on 01 March 2002

IMAAAGINE: a webserver for searching hypothetical 3D amino acid side chain arrangements in the Protein Data Bank

scientific article

Identification of Diverse Database Subsets using Property-Based and Fragment-Based Molecular Descriptions

scientific article published in December 2002

Identification of target-specific bioisosteric fragments from ligand-protein crystallographic data

scientific article

Implementation of nearest-neighbor searching in an online chemical structure search system

scientific article published on 17 March 2005

In memoriam: Karen Spärck Jones

Information Use, Information Needs, and Information Behavior of Graduate Students at Kuwait University ⬇️

journal article from 'MELA Notes' published in 2020

Introduction to three-dimensional chemical structure handling

scientific article published in January 1990

Inverse Frequency Weighting of Fragments for Similarity-Based Virtual Screening ⬇️

scientific article published on August 23, 2010

Knowledge-based interaction fingerprint scoring: a simple method for improving the effectiveness of fast scoring functions

scientific article published on 01 March 2006

Lead optimization using matched molecular pairs: inclusion of contextual information for enhanced prediction of HERG inhibition, solubility, and lipophilicity

scientific article

Ligand-based virtual screening using Bayesian networks

scientific article published in June 2010

Ligand-based virtual screening using binary kernel discrimination

Matching two-dimensional chemical graphs using genetic algorithms

scientific article published in January 1994

Maximum common subgraph isomorphism algorithms for the matching of chemical structures

scientific article

Maximum common substructure-based data fusion in similarity searching

scientific article

Measuring the spatial accuracy of the spatial scan statistic

scientific article

Mining for Context-Sensitive Bioisosteric Replacements in Large Chemical Databases

Molecular recognition of receptor sites using a genetic algorithm with a description of desolvation

scientific article

Molecular similarity considerations in the licensing of orphan drugs

scientific article published on 10 December 2016

Motivations, understandings, and experiences of open-access mega-journal authors: Results of a large-scale survey

scientific article published on 22 January 2019

Multiple search methods for similarity-based virtual screening: analysis of search overlap and precision

scientific article published on 08 August 2011

NASSAM: a server to search for and annotate tertiary interactions and motifs in three-dimensional structures of complex RNA molecules ⬇️

scientific article

New methods for ligand-based virtual screening: use of data fusion and machine learning to enhance the effectiveness of similarity searching

scientific article

Novel base triples in RNA structures revealed by graph theoretical searching methods

scientific article

Open access megajournals: The publisher perspective (Part 1: Motivations)

Open access megajournals: The publisher perspective (Part 2: Operational realities)

scholarly article by Simon Wakeling et al published 4 September 2017 in Learned Publishing

Open-Access Mega-Journals: A Bibliometric Profile

scientific article

Open-access mega-journals

scientific article (publication date: 13 March 2017)

Pattern Identification in Public Health Data Sets

article

Pharmacophoric pattern matching in files of three-dimensional chemical structures: implementation of flexible searching

scientific article published on September 1993

Pharmacophoric pattern matching in files of three-dimensional chemical structures: use of bounded distance matrices for the representation and searching of conformationally flexible molecules

scientific article published on December 1, 1992

Pharmacophoric pattern matching in files of three-dimensional chemical structures: use of smoothed bounded distances for incompletely specified query patterns ⬇️

scientific article published on September 1, 1991

Prediction of ion channel activity using binary kernel discrimination.

scientific article

Readers' perceptions of authors' citation behaviour

Recent trends in hierarchic document clustering: A critical review

article

Representation, searching and discovery of patterns of bases in complex RNA structures

scientific article

Representing Clusters Using a Maximum Common Edge Substructure Algorithm Applied to Reduced Graphs and Molecular Graphs.

scientific article published in 2007

Representing clusters using a maximum common edge substructure algorithm applied to reduced graphs and molecular graphs

scientific article published on 20 February 2007

SPRITE and ASSAM: web servers for side chain 3D-motif searching in protein structures

scientific article

Scaffold hopping using clique detection applied to reduced graphs

scientific article published in March 2006

Searching for patterns of amino acids in 3D protein structures

scientific article published in March 2003

Searching techniques for databases of two- and three-dimensional chemical structures

scientific article published in June 2005

Sequence-dependent DNA structure: a database of octamer structural parameters

scientific article published in October 2003

Similarity Searching Using 2D Structural Fingerprints ⬇️

scientific article published on January 1, 2011

Similarity Searching Using Reduced Graphs

scientific article published on 12 February 2003

Similarity coefficients for binary chemoinformatics data: overview and extended comparison using simulated and real data sets

scientific article

Similarity searching in databases of flexible 3D structures using autocorrelation vectors derived from smoothed bounded distance matrices

scientific article published on 01 March 2006

Similarity searching in databases of flexible 3D structures using smoothed bounded distance matrices

scientific article published on 01 May 2003

Similarity-based approaches to virtual screening

scientific article

Similarity-based virtual screening using 2D fingerprints

scientific article

Special Issue: Chemoinformatics

scientific article published on 22 April 2016

Structural DNA profiles: single sequence queries

scientific article published on 01 March 2006

Structural Search Codes for On-Line Compound Registration

scientific article published in August 1978

Structural resemblance between the families of bacterial signal-transduction proteins and of G proteins revealed by graph theoretical techniques

scientific article published on October 1990

Structural similarity between binding sites in influenza sialidase and isocitrate dehydrogenase: implications for an alternative approach to rational drug design

scientific article

Structure and singly occupied molecular orbital analysis of anionic tautomers of guanine

scientific article

SuperStar: improved knowledge-based interaction fields for protein binding sites

scientific article

Techniques for the calculation of three-dimensional structural similarity using inter-atomic distances ⬇️

scientific article published on October 1, 1991

The Calculation of Molecular Structural Similarity: Principles and Practice.

scientific article

The Information School at the University of Sheffield, 1963-2013

The Journal of Chemical Documentation and the Journal of Chemical Information and Computer Sciences: Publication and Citation Statistics ⬇️

scientific article published on October 14, 2010

The Journal of Computer-Aided Molecular Design: a bibliometric note ⬇️

scientific article published on November 16, 2011

The Journal of Mathematical Chemistry: a bibliometric profile

The Literature of Chemoinformatics: 1978-2018

scientific article published on 04 August 2020

The use of 2D fingerprint methods to support the assessment of structural similarity in orphan drug legislation

scientific article published on February 2014

Transitioning from a Conventional to a ‘Mega’ Journal: A Bibliometric Case Study of the Journal Medicine

Turbo similarity searching: Effect of fingerprint and dataset on virtual-screening performance

scientific article published in August 2009

USING CHEMOINFORMATICS TOOLS TO ANALYZE CHEMICAL ARRAYS IN LEAD OPTIMIZATION

Unsupervised 3D ring template searching as an ideas generator for scaffold hopping: use of the LAMDA, RigFit, and field-based similarity search (FBSS) methods

scientific article published on 01 September 2006

Use of Reduced Graphs To Encode Bioisosterism for Similarity-Based Virtual Screening

scientific article published in June 2009

Use of a maximum common subgraph algorithm in the automatic identification of ostensible bond changes occurring in chemical reactions

scientific article published in 1981

Use of graph theory to identify patterns of deprivation and high morbidity and mortality in public health data sets

scientific article

Virtual screening using binary kernel discrimination: analysis of pesticide data

scientific article

Virtual screening using binary kernel discrimination: effect of noisy training data and the optimization of performance

scientific article

“Let the community decide”? The vision and reality of soundness-only peer review in open-access mega-journals

article

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