Cargando…

How to Achieve Better Results Using PASS-Based Virtual Screening: Case Study for Kinase Inhibitors

Discovery of new pharmaceutical substances is currently boosted by the possibility of utilization of the Synthetically Accessible Virtual Inventory (SAVI) library, which includes about 283 million molecules, each annotated with a proposed synthetic one-step route from commercially available starting...

Descripción completa

Detalles Bibliográficos
Autores principales:	Pogodin, Pavel V., Lagunin, Alexey A., Rudik, Anastasia V., Filimonov, Dmitry A., Druzhilovskiy, Dmitry S., Nicklaus, Mark C., Poroikov, Vladimir V.
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	Frontiers Media S.A. 2018
Materias:	Chemistry
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5935003/ https://www.ncbi.nlm.nih.gov/pubmed/29755970 http://dx.doi.org/10.3389/fchem.2018.00133

Ejemplares similares

CLC-Pred: A freely available web-service for in silico prediction of human cell line cytotoxicity for drug-like compounds
por: Lagunin, Alexey A., et al.
Publicado: (2018)

Prediction of Severity of Drug-Drug Interactions Caused by Enzyme Inhibition and Activation
por: Dmitriev, Alexander, et al.
Publicado: (2019)

In Silico Prediction of Drug–Drug Interactions Mediated by Cytochrome P450 Isoforms
por: Dmitriev, Alexander V., et al.
Publicado: (2021)

CLC-Pred 2.0: A Freely Available Web Application for In Silico Prediction of Human Cell Line Cytotoxicity and Molecular Mechanisms of Action for Druglike Compounds
por: Lagunin, Alexey A., et al.
Publicado: (2023)

Prediction of reacting atoms for the major biotransformation reactions of organic xenobiotics
por: Rudik, Anastasia V., et al.
Publicado: (2016)

Computational Prediction of Inhibitors and Inducers of the Major Isoforms of Cytochrome P450
por: Rudik, Anastassia, et al.
Publicado: (2022)

QNA-Based Prediction of Sites of Metabolism
por: Tarasova, Olga, et al.
Publicado: (2017)

(Q)SAR Models of HIV-1 Protein Inhibition by Drug-Like Compounds
por: Stolbov, Leonid A., et al.
Publicado: (2019)

Web Service for HIV Drug Resistance Prediction Based on Analysis of Amino Acid Substitutions in Main Drug Targets
por: Paremskaia, Anastasiia Iu., et al.
Publicado: (2023)

SAV-Pred: A Freely Available Web Application for the Prediction of Pathogenic Amino Acid Substitutions for Monogenic Hereditary Diseases Studied in Newborn Screening
por: Zadorozhny, Anton D., et al.
Publicado: (2023)

Assessment of the cardiovascular adverse effects of drug-drug interactions through a combined analysis of spontaneous reports and predicted drug-target interactions
por: Ivanov, Sergey, et al.
Publicado: (2019)

Prediction of Protein–ligand Interaction Based on Sequence Similarity and Ligand Structural Features
por: Karasev, Dmitry, et al.
Publicado: (2020)

Prediction of Protein–Ligand Interaction Based on the Positional Similarity Scores Derived from Amino Acid Sequences
por: Karasev, Dmitry, et al.
Publicado: (2019)

Functional classification of proteins based on projection of amino acid sequences: application for prediction of protein kinase substrates
por: Sobolev, Boris, et al.
Publicado: (2010)

Comparison of Quantitative and Qualitative (Q)SAR Models Created for the Prediction of K(i) and IC(50) Values of Antitarget Inhibitors
por: Lagunin, Alexey A., et al.
Publicado: (2018)

Combined network pharmacology and virtual reverse pharmacology approaches for identification of potential targets to treat vascular dementia
por: Lagunin, Alexey A., et al.
Publicado: (2020)

Computer-Aided Estimation of Biological Activity Profiles of Drug-Like Compounds Taking into Account Their Metabolism in Human Body
por: Filimonov, Dmitry A., et al.
Publicado: (2020)

Design, Synthesis and Pharmacological Evaluation of Novel Vanadium-Containing Complexes as Antidiabetic Agents
por: Fedorova, Elena V., et al.
Publicado: (2014)

A Computational Approach for the Prediction of Treatment History and the Effectiveness or Failure of Antiretroviral Therapy
por: Tarasova, Olga, et al.
Publicado: (2020)

Computer-aided predictions of potential antineoplastic agents
por: Zakharov, Alexey, et al.
Publicado: (2008)

QSAR modelling of acute toxicity in the fathead minnow
por: Zakharov, Alexey, et al.
Publicado: (2008)

RHIVDB: A Freely Accessible Database of HIV Amino Acid Sequences and Clinical Data of Infected Patients
por: Tarasova, Olga, et al.
Publicado: (2021)

Antimicrobial Activity of Nitrogen-Containing 5-α-Androstane Derivatives: In Silico and Experimental Studies
por: Amiranashvili, Lela, et al.
Publicado: (2020)

Identification of Molecular Mechanisms Involved in Viral Infection Progression Based on Text Mining: Case Study for HIV Infection
por: Tarasova, Olga, et al.
Publicado: (2023)

Chemical named entity recognition in the texts of scientific publications using the naïve Bayes classifier approach
por: Tarasova, O. A., et al.
Publicado: (2022)

Network-Based Analysis of OMICs Data to Understand the HIV–Host Interaction
por: Ivanov, Sergey, et al.
Publicado: (2020)

Prediction of pathogenic single amino acid substitutions using molecular fragment descriptors
por: Zadorozhny, Anton, et al.
Publicado: (2023)

A Computational Approach for the Prediction of HIV Resistance Based on Amino Acid and Nucleotide Descriptors
por: Tarasova, Olga, et al.
Publicado: (2018)

Data and Text Mining Help Identify Key Proteins Involved in the Molecular Mechanisms Shared by SARS-CoV-2 and HIV-1
por: Tarasova, Olga, et al.
Publicado: (2020)

Etoposide-Induced Apoptosis in Cancer Cells Can Be Reinforced by an Uncoupled Link between Hsp70 and Caspase-3
por: Sverchinsky, Dmitry V., et al.
Publicado: (2018)

CYCLONET—an integrated database on cell cycle regulation and carcinogenesis
por: Kolpakov, Fedor, et al.
Publicado: (2007)

Towards Novel Potential Molecular Targets for Antidepressant and Antipsychotic Pharmacotherapies
por: Kositsyn, Yuriy M., et al.
Publicado: (2023)

Passing the pmp exam: how to take it and pass it
por: McGary, Rudd
Publicado: (2005)

3-Amino-5-(indol-3-yl)methylene-4-oxo-2-thioxothiazolidine Derivatives as Antimicrobial Agents: Synthesis, Computational and Biological Evaluation
por: Horishny, Volodymyr, et al.
Publicado: (2020)

Low-Pass Image Filtering to Achieve Adversarial Robustness
por: Ziyadinov, Vadim, et al.
Publicado: (2023)

Identification of Potential Therapeutic Targets on the Level of DNA/mRNAs, Proteins and Metabolites: A Systematic Mapping Review of Scientific Texts’ Fragments from Open Targets
por: Pogodin, Pavel V., et al.
Publicado: (2023)

OpenTox predictive toxicology framework: toxicological ontology and semantic media wiki-based OpenToxipedia
por: Tcheremenskaia, Olga, et al.
Publicado: (2012)

The Sooner, The Better: Time Passed Equals Myocardium Lost
por: Falk, Volkmar, et al.
Publicado: (2021)

How herpesviruses pass on their genomes
por: Serquiña, Anna K., et al.
Publicado: (2017)

Synthesis, Biological Evaluation and Molecular Docking Studies of 5-Indolylmethylen-4-oxo-2-thioxothiazolidine Derivatives
por: Horishny, Volodymyr, et al.
Publicado: (2022)

Cannot write session to /tmp/vufind_sessions/sess_op5vckkob183prutpbscvi6qhs