Literature DB >> 11128088

LeadScope: software for exploring large sets of screening data.

G Roberts1, G J Myatt, W P Johnson, K P Cross, P E Blower.   

Abstract

Modern approaches to drug discovery have dramatically increased the speed and quantity of compounds that are made and tested for potential potency. The task of collecting, organizing, and assimilating this information is a major bottleneck in the discovery of new drugs. We have developed LeadScope a novel, interactive computer program for visualizing, browsing, and interpreting chemical and biological screening data that can assist pharmaceutical scientists in finding promising drug candidates. The software organizes the chemical data by structural features familiar to medicinal chemists. Graphs are used to summarize the data, and structural classes are highlighted that are statistically correlated with biological activity.

Year:  2000        PMID： 11128088     DOI： 10.1021/ci0000631

Source DB:  PubMed          Journal:  J Chem Inf Comput Sci        ISSN： 0095-2338


  17 in total

1.  Development, interpretation and temporal evaluation of a global QSAR of hERG electrophysiology screening data.

Authors:  Claire L Gavaghan; Catrin Hasselgren Arnby; Niklas Blomberg; Gert Strandlund; Scott Boyer
Journal:  J Comput Aided Mol Des       Date:  2007-03-24       Impact factor: 3.686

2.  Generation of in-silico cytochrome P450 1A2, 2C9, 2C19, 2D6, and 3A4 inhibition QSAR models.

Authors:  M Paul Gleeson; Andrew M Davis; Kamaldeep K Chohan; Stuart W Paine; Scott Boyer; Claire L Gavaghan; Catrin Hasselgren Arnby; Cecilia Kankkonen; Nan Albertson
Journal:  J Comput Aided Mol Des       Date:  2007-11-22       Impact factor: 3.686

3.  Interactive exploration of chemical space with Scaffold Hunter.

Authors:  Stefan Wetzel; Karsten Klein; Steffen Renner; Daniel Rauh; Tudor I Oprea; Petra Mutzel; Herbert Waldmann
Journal:  Nat Chem Biol       Date:  2009-06-28       Impact factor: 15.040

4.  Design of a multi-purpose fragment screening library using molecular complexity and orthogonal diversity metrics.

Authors:  Wan F Lau; Jane M Withka; David Hepworth; Thomas V Magee; Yuhua J Du; Gregory A Bakken; Michael D Miller; Zachary S Hendsch; Venkataraman Thanabal; Steve A Kolodziej; Li Xing; Qiyue Hu; Lakshmi S Narasimhan; Robert Love; Maura E Charlton; Samantha Hughes; Willem P van Hoorn; James E Mills
Journal:  J Comput Aided Mol Des       Date:  2011-05-21       Impact factor: 3.686

5.  Extracting SAR Information from a Large Collection of Anti-Malarial Screening Hits by NSG-SPT Analysis.

Authors:  Mathias Wawer; Jürgen Bajorath
Journal:  ACS Med Chem Lett       Date:  2011-01-05       Impact factor: 4.345

6.  CATMoS: Collaborative Acute Toxicity Modeling Suite.

Authors:  Kamel Mansouri; Agnes L Karmaus; Jeremy Fitzpatrick; Grace Patlewicz; Prachi Pradeep; Domenico Alberga; Nathalie Alepee; Timothy E H Allen; Dave Allen; Vinicius M Alves; Carolina H Andrade; Tyler R Auernhammer; Davide Ballabio; Shannon Bell; Emilio Benfenati; Sudin Bhattacharya; Joyce V Bastos; Stephen Boyd; J B Brown; Stephen J Capuzzi; Yaroslav Chushak; Heather Ciallella; Alex M Clark; Viviana Consonni; Pankaj R Daga; Sean Ekins; Sherif Farag; Maxim Fedorov; Denis Fourches; Domenico Gadaleta; Feng Gao; Jeffery M Gearhart; Garett Goh; Jonathan M Goodman; Francesca Grisoni; Christopher M Grulke; Thomas Hartung; Matthew Hirn; Pavel Karpov; Alexandru Korotcov; Giovanna J Lavado; Michael Lawless; Xinhao Li; Thomas Luechtefeld; Filippo Lunghini; Giuseppe F Mangiatordi; Gilles Marcou; Dan Marsh; Todd Martin; Andrea Mauri; Eugene N Muratov; Glenn J Myatt; Dac-Trung Nguyen; Orazio Nicolotti; Reine Note; Paritosh Pande; Amanda K Parks; Tyler Peryea; Ahsan H Polash; Robert Rallo; Alessandra Roncaglioni; Craig Rowlands; Patricia Ruiz; Daniel P Russo; Ahmed Sayed; Risa Sayre; Timothy Sheils; Charles Siegel; Arthur C Silva; Anton Simeonov; Sergey Sosnin; Noel Southall; Judy Strickland; Yun Tang; Brian Teppen; Igor V Tetko; Dennis Thomas; Valery Tkachenko; Roberto Todeschini; Cosimo Toma; Ignacio Tripodi; Daniela Trisciuzzi; Alexander Tropsha; Alexandre Varnek; Kristijan Vukovic; Zhongyu Wang; Liguo Wang; Katrina M Waters; Andrew J Wedlake; Sanjeeva J Wijeyesakere; Dan Wilson; Zijun Xiao; Hongbin Yang; Gergely Zahoranszky-Kohalmi; Alexey V Zakharov; Fagen F Zhang; Zhen Zhang; Tongan Zhao; Hao Zhu; Kimberley M Zorn; Warren Casey; Nicole C Kleinstreuer
Journal:  Environ Health Perspect       Date:  2021-04-30       Impact factor: 9.031

7.  Irreversible inhibition of cytosolic thioredoxin reductase 1 as a mechanistic basis for anticancer therapy.

Authors:  William C Stafford; Xiaoxiao Peng; Maria Hägg Olofsson; Xiaonan Zhang; Diane K Luci; Li Lu; Qing Cheng; Lionel Trésaugues; Thomas S Dexheimer; Nathan P Coussens; Martin Augsten; Hanna-Stina Martinsson Ahlzén; Owe Orwar; Arne Östman; Sharon Stone-Elander; David J Maloney; Ajit Jadhav; Anton Simeonov; Stig Linder; Elias S J Arnér
Journal:  Sci Transl Med       Date:  2018-02-14       Impact factor: 17.956

8.  Implementation of in silico toxicology protocols within a visual and interactive hazard assessment platform.

Authors:  Glenn J Myatt; Arianna Bassan; Dave Bower; Candice Johnson; Scott Miller; Manuela Pavan; Kevin P Cross
Journal:  Comput Toxicol       Date:  2021-10-28

Review 9.  In Silico Models for Predicting Acute Systemic Toxicity.

Authors:  Ivanka Tsakovska; Antonia Diukendjieva; Andrew P Worth
Journal:  Methods Mol Biol       Date:  2022

10.  Transitioning to composite bacterial mutagenicity models in ICH M7 (Q)SAR analyses.

Authors:  Curran Landry; Marlene T Kim; Naomi L Kruhlak; Kevin P Cross; Roustem Saiakhov; Suman Chakravarti; Lidiya Stavitskaya
Journal:  Regul Toxicol Pharmacol       Date:  2019-10-03       Impact factor: 3.271
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