Literature DB >> 11099264

PASS: prediction of activity spectra for biologically active substances.

A Lagunin1, A Stepanchikova, D Filimonov, V Poroikov.   

Abstract

The concept of the biological activity spectrum was introduced to describe the properties of biologically active substances. The PASS (prediction of activity spectra for substances) software product, which predicts more than 300 pharmacological effects and biochemical mechanisms on the basis of the structural formula of a substance, may be efficiently used to find new targets (mechanisms) for some ligands and, conversely, to reveal new ligands for some biological targets. We have developed a WWW interface for the PASS software. A WWW server for the on-line prediction of the biological activity spectra of substances has been constructed.

Mesh:

Year:  2000        PMID: 11099264     DOI: 10.1093/bioinformatics/16.8.747

Source DB:  PubMed          Journal:  Bioinformatics        ISSN: 1367-4803            Impact factor:   6.937


  99 in total

1.  Modeling the structural and reactivity properties of hydrazono methyl-4H-chromen-4-one derivatives-wavefunction-dependent properties, molecular docking, and dynamics simulation studies.

Authors:  Y Sheena Mary; Y Shyma Mary; K S Resmi; S Sarala; Rohitash Yadav; Ismail Celik
Journal:  J Mol Model       Date:  2021-05-26       Impact factor: 1.810

2.  How to acquire new biological activities in old compounds by computer prediction.

Authors:  V V Poroikov; D A Filimonov
Journal:  J Comput Aided Mol Des       Date:  2002-11       Impact factor: 3.686

Review 3.  QSAR without borders.

Authors:  Eugene N Muratov; Jürgen Bajorath; Robert P Sheridan; Igor V Tetko; Dmitry Filimonov; Vladimir Poroikov; Tudor I Oprea; Igor I Baskin; Alexandre Varnek; Adrian Roitberg; Olexandr Isayev; Stefano Curtarolo; Denis Fourches; Yoram Cohen; Alan Aspuru-Guzik; David A Winkler; Dimitris Agrafiotis; Artem Cherkasov; Alexander Tropsha
Journal:  Chem Soc Rev       Date:  2020-05-01       Impact factor: 54.564

4.  Synthesis, X-ray Single Crystal Structure, Molecular Docking and DFT Computations on N-[(1E)-1-(2H-1,3-Benzodioxol-5-yl)-3-(1H-imidazol-1-yl)propylidene]-hydroxylamine: A New Potential Antifungal Agent Precursor.

Authors:  Reem I Al-Wabli; Alwah R Al-Ghamdi; Hazem A Ghabbour; Mohamed H Al-Agamy; James Clemy Monicka; Issac Hubert Joe; Mohamed I Attia
Journal:  Molecules       Date:  2017-02-28       Impact factor: 4.411

5.  Comprehensive strategy for the design of precision drugs and identification of genetic signature behind proneness of the disease-a pharmacogenomic approach.

Authors:  Preethi M Iyer; S Karthikeyan; P Sanjay Kumar; P K Krishnan Namboori
Journal:  Funct Integr Genomics       Date:  2017-05-03       Impact factor: 3.410

6.  Targeting the Autophagy Specific Lipid Kinase VPS34 for Cancer Treatment: An Integrative Repurposing Strategy.

Authors:  Poornimaa Murali; Kanika Verma; Thanyada Rungrotmongkol; Perarasu Thangavelu; Ramanathan Karuppasamy
Journal:  Protein J       Date:  2021-01-05       Impact factor: 2.371

7.  Identifying the macromolecular targets of de novo-designed chemical entities through self-organizing map consensus.

Authors:  Daniel Reker; Tiago Rodrigues; Petra Schneider; Gisbert Schneider
Journal:  Proc Natl Acad Sci U S A       Date:  2014-03-03       Impact factor: 11.205

Review 8.  Counting on natural products for drug design.

Authors:  Tiago Rodrigues; Daniel Reker; Petra Schneider; Gisbert Schneider
Journal:  Nat Chem       Date:  2016-04-25       Impact factor: 24.427

9.  Synthesis and anticancer activity evaluation of 3,4-mono- and bicyclosubstituted N-(het)aryl trifluoromethyl succinimides.

Authors:  Elena L Luzina; Anatoliy V Popov
Journal:  J Fluor Chem       Date:  2014-12       Impact factor: 2.050

10.  In vitro activities of position 2 substitution-bearing 6-nitro- and 6-amino-benzothiazoles and their corresponding anthranilic acid derivatives against Leishmania infantum and Trichomonas vaginalis.

Authors:  Florence Delmas; Carole Di Giorgio; Maxime Robin; Nadine Azas; Monique Gasquet; Claire Detang; Muriel Costa; Pierre Timon-David; Jean-Pierre Galy
Journal:  Antimicrob Agents Chemother       Date:  2002-08       Impact factor: 5.191

View more

北京卡尤迪生物科技股份有限公司 © 2022-2023.