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Lista de obras de Antony John Williams

(13)C-(15)N correlation via unsymmetrical indirect covariance NMR: application to vinblastine

artículo científico publicado en 2007

13C-15N Connectivity networksviaunsymmetrical indirect covariance processing of1H-13C HSQC and1H-15N IMPEACH spectra

article

150 Analog Max Weaver Dye Library Subset

dataset on Figshare

A Chemical Category-Based Prioritization Approach for Selecting 75 Per- and Polyfluoroalkyl Substances (PFAS) for Tiered Toxicity and Toxicokinetic Testing

article

A Combined Atomic Force Microscopy and Computational Approach for the Structural Elucidation of Breitfussin A and B: Highly Modified Halogenated Dipeptides fromThuiaria breitfussi

article

A Combined Atomic Force Microscopy and Computational Approach for the Structural Elucidation of Breitfussin A and B: Highly Modified Halogenated Dipeptides fromThuiaria breitfussi

scientific article published on 26 October 2012

A bibliometric review of drug repurposing

artículo científico publicado en 2018

A comparison of three liquid chromatography (LC) retention time prediction models

artículo científico publicado en 2018

A new approach to automated first-order multiplet analysis

A perspective of publicly accessible/open-access chemistry databases

artículo científico publicado en 2008

A predictive ligand-based Bayesian model for human drug-induced liver injury

artículo científico publicado en 2010

A quality alert and call for improved curation of public chemistry databases ⬇️

artículo científico publicado el 30 de julio de 2011

A systematic approach for the generation and verification of structural hypotheses

artículo científico publicado en 2009

Abstract Sifter: a comprehensive front-end system to PubMed

artículo científico publicado en 2017

Accessing, Using, and Creating Chemical Property Databases for Computational Toxicology Modeling

artículo científico publicado en 2012

Addendum to “Using neural networks for 13C NMR chemical shift prediction—comparison with traditional methods” [J. Magn. Reson. 157 (2002) 242–252]

Ambiguity of non-systematic chemical identifiers within and between small-molecule databases

artículo científico publicado en 2015

An automated curation procedure for addressing chemical errors and inconsistencies in public datasets used in QSAR modelling

artículo científico publicado en 2016

Analysis and elimination of artifacts in indirect covariance NMR spectra via unsymmetrical processing

artículo científico publicado en 2005

Annotating Human P-Glycoprotein Bioassay Data

artículo científico publicado en 2012

Application of a new expert system for the structure elucidation of natural products from their 1D and 2D NMR data

artículo científico publicado en 2002

Application of unsymmetrical indirect covariance NMR methods to the computation of the (13)C <--> (15)N HSQC-IMPEACH and (13)C <--> (15)N HMBC-IMPEACH correlation spectra

artículo científico publicado en 2007

Applications of 1H–15N Long-Range Heteronuclear Shift Correlation and 15N NMR in Alkaloid Chemistry

Applications of computer software for the interpretation and management of mass spectrometry data in pharmaceutical science

artículo científico publicado en 2002

Applications of15N NMR Spectroscopy in Alkaloid Chemistry

Applying computer-assisted structure elucidation algorithms for the purpose of structure validation: revisiting the NMR assignments of hexacyclinol

artículo científico publicado en 2008

Applying linked data approaches to pharmacology: Architectural decisions and implementation ⬇️

artículo científico publicado en 2014

Are Deterministic Expert Systems for Computer-Assisted Structure Elucidation Obsolete?

Are deterministic expert systems for computer-assisted structure elucidation obsolete?

artículo científico publicado en 2006

Assessing the organic composition of urban surface films using nuclear magnetic resonance spectroscopy.

artículo científico publicado en 2005

Automated Identification and Conversion of Chemical Names to Structure-Searchable Information

article published in 2008

Automated structure elucidation - the benefits of a symbiotic relationship between the spectroscopist and the expert system

Automated structure elucidation of two unexpected products in a reaction of an alpha,beta-unsaturated pyruvate

artículo científico publicado en 2004

Automated structure verification based on 1H NMR prediction

artículo científico publicado en 2006

Automated structure verification based on a combination of 1D (1)H NMR and 2D (1)H - (13)C HSQC spectra

artículo científico publicado en 2007

Automated systematic nomenclature generation for organic compounds

article

Automatic vs. manual curation of a multi-source chemical dictionary: the impact on text mining

artículo científico publicado en 2010

Automatic vs. manual curation of a multi-source chemical dictionary: the impact on text mining

artículo científico publicado en 2010

Beautifying Data in the Real World ⬇️

chapter from a book from 2009

Big Data and Chemical Education

Bigger data, collaborative tools and the future of predictive drug discovery

artículo científico publicado en 2014

Blind trials of computer-assisted structure elucidation software

artículo científico publicado en 2012

CAS Common Chemistry in 2021: Expanding Access to Trusted Chemical Information for the Scientific Community

artículo científico publicado en 2022

CERAPP: Collaborative Estrogen Receptor Activity Prediction Project

artículo científico publicado en 2016

Centralized resource for chemicals from the human volatilome in an interactive open-sourced database

artículo científico publicado en 2019

Challenges and recommendations for obtaining chemical structures of industry-provided repurposing candidates ⬇️

artículo científico publicado el 15 de noviembre de 2012

Chapter 1. New Directions in Natural Products NMR: What Can We Learn by Examining How the Discipline Has Evolved?

Chapter 10. The Challenge of Non-Standard Spectral Responses and the Role of Fuzzy Structure Generation

article

Chapter 11. Challenging Structure Elucidator

Chapter 12. Ligand-Based Modeling of Toxicity

article

Chapter 12. Structural Revisions of Natural Products with the Aid of the Structure Elucidator System

Chapter 14. An Evaluation of the Performance of the Structure Elucidator System

Chapter 16. Small-molecule Bioactivity Databases

Chapter 2. Cognitive Peculiarities of the Structure Elucidation Problem

Chapter 5. CASE Expert Systems Based on 1D NMR Spectra

Chapter 6. CASE 2D NMR-based Expert Systems

Chapter 7. The Knowledge Base of the Structure Elucidator CASE System

Chapter 8. Primary Data Processing: Preparation, Input and Checking

Chapter 9. Application of Computer-assisted Structure Elucidation (CASE) Methods and NMR Prediction to Natural Products

Chapter 9. Approaches to Algorithmic Structure Elucidation

ChemInform Abstract: Computer-Assisted Methods for Molecular Structure Elucidation: Realizing a Spectroscopist′s Dream

ChemInform Abstract: Structural Revisions of Natural Products by Computer-Assisted Structure Elucidation (CASE) Systems

ChemSpider: An Online Chemical Information Resource

artículo científico publicado en 2010

ChemSpider: How a Free Community Resource of Data Can Support the Teaching of NMR Spectroscopy

ChemSpider: Integrating Structure-Based Resources Distributed across the Internet

ChemTrove: enabling a generic ELN to support chemistry through the use of transferable plug-ins and online data sources.

artículo científico publicado en 2015

Chemical Structures

Cheminformatics workflows using mobile apps

Chemistry Crowdsourcing and Open Notebook Science

Chemistry Crowdsourcing and Open Notebook Science

Chemistry in your kitchen

Chemspider: A Platform for Crowdsourced Collaboration to Curate Data Derived From Public Compound Databases

CoMPARA: Collaborative Modeling Project for Androgen Receptor Activity

scientific article published on 07 February 2020

Collaborations in Chemistry

Collaborative Computational Technologies for Biomedical Research

Computational Chemogenomics

Computational Tools for ADMET Profiling

Computer-aided determination of relative stereochemistry and 3D models of complex organic molecules from 2D NMR spectra

article

Computer-assisted methods for molecular structure elucidation: realizing a spectroscopist's dream

artículo científico publicado en 2009

Computer-assisted structure elucidation of natural products with limited 2D NMR data: application of the StrucEluc system

Computer-assisted structure verification and elucidation tools in NMR-based structure elucidation

artículo científico publicado en 2008

Computer–Based Structure Elucidation from Spectral Data

Conclusions

Connecting environmental exposure and neurodegeneration using cheminformatics and high resolution mass spectrometry: potential and challenges

artículo científico publicado en 2019

Contemporary Computer-Assisted Approaches to Molecular Structure Elucidation

Cover Picture: Turning Spiroketals Inside Out: A Rearrangement Triggered by an Enol Ether Epoxidation (ChemistryOpen 5/2015).

artículo científico publicado en 2015

Curing TB with open science

artículo científico publicado en 2013

Current and Future Challenges for Collaborative Computational Technologies for the Life Sciences

Dereplication of natural products using minimal NMR data inputs

artículo científico publicado en 2015

Development and Application of Liquid Chromatographic Retention Time Indices in HRMS-Based Suspect and Nontarget Screening

artículo científico publicado en 2021

Development of a Water Solubility Dataset to Establish Best Practices for Curating New Datasets for QSAR Modeling

conference poster

Development of a fast and accurate method of 13C NMR chemical shift prediction

article

Dispensing processes impact apparent biological activity as determined by computational and statistical analyses

artículo científico publicado en 2013

Disruptive Strategies for Removing Drug Discovery Bottlenecks

Disruptive Strategies for Removing Drug Discovery Bottlenecks

Docking-based classification models for exploratory toxicology studies on high-quality estrogenic experimental data

artículo científico publicado en 2015

ELIXIR and Toxicology: a community in development

ELIXIR and Toxicology: a community in development

artículo científico publicado en 2023

EPA's non-targeted analysis collaborative trial (ENTACT): genesis, design, and initial findings

artículo científico publicado en 2018

Elucidating ‘undecipherable’ chemical structures using computer-assisted structure elucidation approaches

Empirical and DFT GIAO quantum-mechanical methods of (13)C chemical shifts prediction: competitors or collaborators?

artículo científico publicado en 2010

Exposome-Scale Investigations Guided by Global Metabolomics, Pathway Analysis, and Cognitive Computing.

artículo científico publicado en 2017

Facilitating scientific discovery through crowdsourcing and distributed participation

Finding Promiscuous Old Drugs for New Uses ⬇️

artículo científico publicado el 24 de mayo de 2011

Four disruptive strategies for removing drug discovery bottlenecks

artículo científico publicado en 2012

From chemistry to biology database curation

Frontmatter

Fundamentals of Structure Elucidator System

Fuzzy Structure Generation: A New Efficient Tool for Computer-Aided Structure Elucidation (CASE)

Fuzzy structure generation: a new efficient tool for Computer-Aided Structure Elucidation (CASE).

artículo científico publicado en 2007

Hosting a Compound Centric Community Resource for Chemistry Data

How Community Crowdsourcing and Social Networking is Helping to Build a Quality Online Resource for Chemists

Identification of "known unknowns" utilizing accurate mass data and ChemSpider

artículo científico publicado en 2012

Identification of degradants of a complex alkaloid using NMR cryoprobe technology and ACD/structure elucidator

Identifying known unknowns using the US EPA's CompTox Chemistry Dashboard

artículo científico publicado en 2016

Identifying residues in natural organic matter through spectral prediction and pattern matching of 2D NMR datasets

article

Improved Baseline Recognition and Modeling of FT NMR Spectra

article

In Silico Prediction of Physicochemical Properties of Environmental Chemicals Using Molecular Fingerprints and Machine Learning

artículo científico publicado en 2016

In silico MS/MS spectra for identifying unknowns: a critical examination using CFM-ID algorithms and ENTACT mixture samples

scientific article published on 22 January 2020

In silico repositioning of approved drugs for rare and neglected diseases

scientific article published on March 2011

InChI: connecting and navigating chemistry ⬇️

artículo científico publicado el 13 de diciembre de 2012

Incorporating Commercial and Private Data into an Open Linked Data Platform for Drug Discovery

artículo científico publicado en 2013

Incorporating Green Chemistry Concepts into Mobile Chemistry Applications and Their Potential Uses

Index

Integrating tools for non-targeted analysis research and chemical safety evaluations at the US EPA.

artículo científico publicado en 2017

Internet-based tools for communication and collaboration in chemistry

artículo científico publicado en 2008

Jean-Claude Bradley Open Melting Point Dataset

LASSO-ing Potential Nuclear Receptor Agonists and Antagonists: A New Computational Method for Database Screening

article

Linking high resolution mass spectrometry data with exposure and toxicity forecasts to advance high-throughput environmental monitoring

artículo científico publicado en 2016

Linking in silico MS/MS spectra with chemistry data to improve identification of unknowns

scientific article published on 02 August 2019

Long-Range 1H–15N Heteronuclear Shift Correlation

article

Long-Range1H—15N Heteronuclear Shift Correlation

Long-range carbon-carbon connectivity via unsymmetrical indirect covariance processing of HSQC and HMBC NMR data

artículo científico publicado en 2006

Looking back to the future: predicting in vivo efficacy of small molecules versus Mycobacterium tuberculosis

artículo científico publicado en 2014

Machines first, humans second: on the importance of algorithmic interpretation of open chemistry data

artículo científico publicado en 2015

Major structural components in freshwater dissolved organic matter

artículo científico publicado en 2007

Mapping file of InChIStrings, InChIKeys and DTXSIDs for the EPA CompTox Dashboard

data set on Figshare

Melting Point and Pyrolysis Point Data for Tens of Thousands of Chemicals

Meta-analysis of molecular property patterns and filtering of public datasets of antimalarial “hits” and drugs

artículo científico publicado en 2010

Mobile Apps for Green Chemistry

Mobile apps for chemistry in the world of drug discovery

artículo científico

Multistep correlations via covariance processing of COSY/GCOSY spectra: opportunities and artifacts

scientific article published on 01 November 2008

NMReDATA, a standard to report the NMR assignment and parameters of organic compounds.

artículo científico publicado en 2018

New Tools and Challenges for Chemical Education: Mobile Learning, Augmented Reality, and Distributed Cognition in the Dawn of the Social and Semantic Web

ONS Open Melting Point Collection

artículo científico publicado en 2011

ONS Open Melting Point Collection

OPERA models for predicting physicochemical properties and environmental fate endpoints.

artículo científico publicado en 2018

Online chemical modeling environment (OCHEM): web platform for data storage, model development and publishing of chemical information

artículo científico publicado en 2011

Online chemical modeling environment (OCHEM): web platform for data storage, model development and publishing of chemical information

artículo científico publicado en 2011

Open Drug Discovery Teams: A Chemistry Mobile App for Collaboration ⬇️

artículo científico publicado el 6 de agosto de 2012

Open Notebook Science Challenge: Solubilities of Organic Compounds in Organic Solvents

Open Notebook Science Challenge: Solubilities of Organic Compounds in Organic Solvents

article published in 2010

Open Notebook Science Challenge: Solubilities of Organic Compounds in Organic Solvents

article

Open PHACTS: semantic interoperability for drug discovery ⬇️

artículo científico publicado en 2012

Open Science for Identifying “Known Unknown” Chemicals

artículo científico publicado en 2017

Open drug discovery for the Zika virus

artículo científico publicado en 2016

Open-source QSAR models for pKa prediction using multiple machine learning approaches

scholarly article

Optimization of the Ugi reaction using parallel synthesis and automated liquid handling ⬇️

artículo científico publicado en 2008

Parallel worlds of public and commercial bioactive chemistry data

artículo científico publicado en 2015

Performance validation of neural network based (13)C NMR prediction using a publicly available data source

artículo científico publicado en 2008

Precompetitive preclinical ADME/Tox data: set it free on the web to facilitate computational model building and assist drug development

artículo científico publicado en 2010

Predicting organ toxicity using in vitro bioactivity data and chemical structure

artículo científico publicado en 2017

Problems Solved Using Fuzzy Structure Generation

Programmatic conversion of crystal structures into 3D printable files using Jmol

artículo científico publicado en 2016

Public chemical compound databases

artículo científico publicado en 2008

Quantitative Structure–Activity Relationship Models for Ready Biodegradability of Chemicals ⬇️

artículo científico publicado el 27 de marzo de 2013

Quindolinocryptotackieine: the elucidation of a novel indoloquinoline alkaloid structure through the use of computer-assisted structure elucidation and 2D NMR ⬇️

article published in 2003

Rapid experimental measurements of physicochemical properties to inform models and testing

artículo científico publicado en 2018

Reaching out to collaborators: crowdsourcing for pharmaceutical research.

artículo científico publicado en 2010

Reaction: How Fuzzy Are the Lines between Academia and Industry?

Redefining Cheminformatics with Intuitive Collaborative Mobile Apps ⬇️

artículo científico publicado el 4 de julio de 2012

Repurposing Quaternary Ammonium Compounds as Potential Treatments for COVID-19

scientific article published on 25 May 2020

Revisiting Five Years of CASMI Contests with EPA Identification Tools

artículo científico publicado en 2020

S20 | BISPHENOLS | Bisphenols

record in Zenodo

Scientific Lenses to Support Multiple Views over Linked Chemistry Data ⬇️

artículo científico publicado en 2014

Scientific competency questions as the basis for semantically enriched open pharmacological space development

artículo científico publicado en 2013

Self-diffusion near the percolation threshold in reverse microemulsions

artículo científico publicado en 1996

Simple Examples of Structure Elucidation

Smart Phones, a Powerful Tool in the Chemistry Classroom

Standards for Collaborative Computational Technologies for Biomedical Research

Strategies of Structure Elucidation

Structural revisions of natural products by Computer-Assisted Structure Elucidation (CASE) systems

artículo científico publicado en 2010

Structure Elucidation Using Strict Structure Generation

Structure Elucidation from 2D NMR Spectra Using the StrucEluc Expert System: Detection and Removal of Contradictions in the Data

Structure Elucidator: A Versatile Expert System for Molecular Structure Elucidation from 1D and 2D NMR Data and Molecular Fragments

Structure Elucidator: a versatile expert system for molecular structure elucidation from 1D and 2D NMR data and molecular fragments

artículo científico publicado en 2004

Structure elucidation from 2D NMR spectra using the StrucEluc expert system: detection and removal of contradictions in the data

artículo científico publicado en 2004

Structure revision of asperjinone using computer-assisted structure elucidation methods

artículo científico publicado en 2013

Supporting non-target identification by adding hydrogen deuterium exchange MS/MS capabilities to MetFrag

artículo científico publicado en 2019

Suspect Screening Analysis of Chemicals in Consumer Products

artículo científico publicado en 2018

Suspect screening and non-targeted analysis of drinking water using point-of-use filters

artículo científico publicado en 2017

The 2021 update of the EPA's adverse outcome pathway database

publication published on 12 July 2021

The ChEMBL database as linked open data

artículo científico publicado en 2013

The Chemical Validation and Standardization Platform (CVSP): large-scale automated validation of chemical structure datasets

artículo científico publicado en 2015

The Chemical and Products Database, a resource for exposure-relevant data on chemicals in consumer products.

artículo científico publicado en 2018

The CompTox Chemistry Dashboard: a community data resource for environmental chemistry

artículo científico publicado en 2017

The Future of Chemical Information Is Now

The NORMAN Suspect List Exchange (NORMAN-SLE): facilitating European and worldwide collaboration on suspect screening in high resolution mass spectrometry

artículo científico publicado en 2022

The Need for Systematic Naming Software Tools for Exchange of Chemical Information

artículo científico publicado en 1999

The Next Generation Blueprint of Computational Toxicology at the U.S. Environmental Protection Agency

artículo científico publicado en 2019

The Royal Society of Chemistry and the delivery of chemistry data repositories for the community

artículo científico publicado en 2014

The Spectral Game: leveraging Open Data and crowdsourcing for education

artículo científico publicado en 2009

The Synthesis and STM/AFM Imaging of ‘Olympicene’ Benzo[cd]pyrenes

article

The Tox21 10K Compound Library: Collaborative Chemistry Advancing Toxicology

artículo científico publicado en 2020

The application of empirical methods of (13)C NMR chemical shift prediction as a filter for determining possible relative stereochemistry

artículo científico publicado en 2009

The development of models to predict melting and pyrolysis point data associated with several hundred thousand compounds mined from PATENTS

artículo científico publicado en 2016

The new alchemy: Online networking, data sharing and research activity distribution tools for scientists.

artículo científico publicado en 2017

The use of unsymmetrical indirect covariance NMR methods to obtain the equivalent of HSQC-NOESY data

artículo científico publicado en 2007

Toward more reliable 13C and 1H chemical shift prediction: a systematic comparison of neural-network and least-squares regression based approaches

artículo científico publicado en 2007

Towards a gold standard: regarding quality in public domain chemistry databases and approaches to improving the situation

artículo científico publicado en 2012

ToxCast Chemical Landscape: Paving the Road to 21st Century Toxicology

artículo científico publicado en 2016

Truth in structue – Quicker ways to natural product structures that don't require correction

Turning Spiroketals Inside Out: A Rearrangement Triggered by an Enol Ether Epoxidation

artículo científico publicado en 2015

Turning Spiroketals Inside Out: A Rearrangement Triggered by an Enol Ether Epoxidation

Unsymmetrical covariance processing of COSY or TOCSY and HSQC NMR data to obtain the equivalent of HSQC-COSY or HSQC-TOCSY spectra

Unsymmetrical indirect covariance processing of hyphenated and long-range heteronuclear 2D NMR spectra - Enhanced visualization of2JCHand4JCHcorrelation responses

article

Using indirect covariance spectra to identify artifact responses in unsymmetrical indirect covariance calculated spectra

article

Using prepared mixtures of ToxCast chemicals to evaluate non-targeted analysis (NTA) method performance

artículo científico publicado en 2019

Using unsymmetrical indirect covariance processing to calculate GHSQC-COSY spectra

artículo científico publicado en 2007

Utilizing open source software to facilitate communication of chemistry at RSC

Utilizing unsymmetrical indirect covariance processing to define 15N- 13C connectivity networks

artículo científico publicado en 2007

Weaver's historic accessible collection of synthetic dyes: a cheminformatics analysis

artículo científico publicado en 2017

Web-based information management system

When pharmaceutical companies publish large datasets: an abundance of riches or fool's gold? ⬇️

artículo científico publicado el 21 de agosto de 2010

Where the rubber meets the road: Emerging environmental impacts of tire wear particles and their chemical cocktails

artículo científico publicado en 2024

Why Open Drug Discovery Needs Four Simple Rules for Licensing Data and Models

Why open drug discovery needs four simple rules for licensing data and models

artículo científico publicado en 2012

Wikipedia on the CompTox Chemicals Dashboard: Connecting Resources to Enrich Public Chemical Data

artículo científico publicado en 2022

“MS-Ready” structures for non-targeted high-resolution mass spectrometry screening studies

article published in 2018

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