标题
Recent Advances in In Silico Target Fishing
作者
关键词
-
出版物
MOLECULES
Volume 26, Issue 17, Pages 5124
出版商
MDPI AG
发表日期
2021-08-25
DOI
10.3390/molecules26175124
参考文献
相关参考文献
注意:仅列出部分参考文献,下载原文获取全部文献信息。- Comprehensive computational target fishing approach to identify Xanthorrhizol putative targets
- (2021) Muhammad Shahid et al. Scientific Reports
- LigAdvisor: a versatile and user-friendly web-platform for drug design
- (2021) Luca Pinzi et al. NUCLEIC ACIDS RESEARCH
- Virtual screening web servers: designing chemical probes and drug candidates in the cyberspace
- (2020) Natesh Singh et al. BRIEFINGS IN BIOINFORMATICS
- Drug repositioning and repurposing for Alzheimer disease
- (2020) Clive Ballard et al. Nature Reviews Neurology
- Combined Structure and Ligand-Based Design of Selective Acetylcholinesterase Inhibitors
- (2020) Horacio Pérez-Sánchez et al. Journal of Chemical Information and Modeling
- Glycogen Phosphorylase: A Drug Target of Amino Alcohols in Echinococcus granulosus, Predicted by a Computer-Aided Method
- (2020) Congshan Liu et al. Frontiers in Microbiology
- Potential off-target effects of beta-blockers on gut hormone receptors: In silico study including GUT-DOCK—A web service for small-molecule docking
- (2019) Pawel Pasznik et al. PLoS One
- The Development of Target-Specific Machine Learning Models as Scoring Functions for Docking-Based Target Prediction
- (2019) Mauro S. Nogueira et al. Journal of Chemical Information and Modeling
- Efficient corrections for DFT noncovalent interactions based on ensemble learning models
- (2019) Wenze Li et al. Journal of Chemical Information and Modeling
- Stacked Generalization with Applicability Domain Outperforms Simple QSAR on in Vitro Toxicological Data
- (2019) Ingrid Grenet et al. Journal of Chemical Information and Modeling
- Extensive Reliability Evaluation of Docking-Based Target-Fishing Strategies
- (2019) Margherita Lapillo et al. INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES
- MolTarPred: a web tool for comprehensive target prediction with reliability estimation
- (2019) Antonio Peón et al. Chemical Biology & Drug Design
- Exploring African Medicinal Plants for Potential Anti-Diabetic Compounds with the DIA-DB Inverse Virtual Screening Web Server
- (2019) Pereira et al. MOLECULES
- Drug ReposER: a web server for predicting similar amino acid arrangements to known drug binding interfaces for potential drug repositioning
- (2019) Nur Syatila Ab Ghani et al. NUCLEIC ACIDS RESEARCH
- STarFish: A Stacked Ensemble Target Fishing Approach and its Application to Natural Products
- (2019) Nicholas T. Cockroft et al. Journal of Chemical Information and Modeling
- ACID: a free tool for drug repurposing using consensus inverse docking strategy
- (2019) Fan Wang et al. Journal of Cheminformatics
- Machine learning in chemoinformatics and drug discovery
- (2018) Yu-Chen Lo et al. DRUG DISCOVERY TODAY
- Effect of missing data on multitask prediction methods
- (2018) Antonio de la Vega de León et al. Journal of Cheminformatics
- Truly Target-Focused Pharmacophore Modeling: A Novel Tool for Mapping Intermolecular Surfaces
- (2018) Jérémie Mortier et al. MOLECULES
- A New Approach for Drug Target and Bioactivity Prediction: The Multifingerprint Similarity Search Algorithm (MuSSeL)
- (2018) Domenico Alberga et al. Journal of Chemical Information and Modeling
- Combined In Vitro Studies and in Silico Target Fishing for the Evaluation of the Biological Activities of Diphylleia cymosa and Podophyllum hexandrum
- (2018) Marina Rocha et al. MOLECULES
- UniProt: a worldwide hub of protein knowledge
- (2018) NUCLEIC ACIDS RESEARCH
- Demystifying Multitask Deep Neural Networks for Quantitative Structure–Activity Relationships
- (2017) Yuting Xu et al. Journal of Chemical Information and Modeling
- Deep-Learning-Based Drug–Target Interaction Prediction
- (2017) Ming Wen et al. JOURNAL OF PROTEOME RESEARCH
- Systematic Understanding of the Mechanism of Salvianolic Acid A via Computational Target Fishing
- (2017) Shao-Jun Chen et al. MOLECULES
- OUP accepted manuscript
- (2017) NUCLEIC ACIDS RESEARCH
- DrugBank 5.0: a major update to the DrugBank database for 2018
- (2017) David S Wishart et al. NUCLEIC ACIDS RESEARCH
- The polypharmacology browser: a web-based multi-fingerprint target prediction tool using ChEMBL bioactivity data
- (2017) Mahendra Awale et al. Journal of Cheminformatics
- Predicting the Reliability of Drug-target Interaction Predictions with Maximum Coverage of Target Space
- (2017) Antonio Peón et al. Scientific Reports
- Arginase Structure and Inhibition: Catalytic Site Plasticity Reveals New Modulation Possibilities
- (2017) Jérémie Mortier et al. Scientific Reports
- 3D Chemical Similarity Networks for Structure-Based Target Prediction and Scaffold Hopping
- (2016) Yu-Chen Lo et al. ACS Chemical Biology
- Using reverse docking for target identification and its applications for drug discovery
- (2016) Aeri Lee et al. Expert Opinion on Drug Discovery
- Enhancing the Enrichment of Pharmacophore-Based Target Prediction for the Polypharmacological Profiles of Drugs
- (2016) Xia Wang et al. Journal of Chemical Information and Modeling
- Reliability analysis and optimization of the consensus docking approach for the development of virtual screening studies
- (2016) Giulio Poli et al. JOURNAL OF ENZYME INHIBITION AND MEDICINAL CHEMISTRY
- PubChem BioAssay: 2017 update
- (2016) Yanli Wang et al. NUCLEIC ACIDS RESEARCH
- DPDR-CPI, a server that predicts Drug Positioning and Drug Repositioning via Chemical-Protein Interactome
- (2016) Heng Luo et al. Scientific Reports
- TarPred: a web application for predicting therapeutic and side effect targets of chemical compounds: Fig. 1.
- (2015) Xian Liu et al. BIOINFORMATICS
- From carbohydrates to drug-like fragments: Rational development of novel α-amylase inhibitors
- (2015) Jamil Al-Asri et al. BIOORGANIC & MEDICINAL CHEMISTRY
- Docking small peptides remains a great challenge: an assessment using AutoDock Vina
- (2015) R. Rentzsch et al. BRIEFINGS IN BIOINFORMATICS
- Identification of the putative binding pocket of valerenic acid on GABAAreceptors using docking studies and site-directed mutagenesis
- (2015) D Luger et al. BRITISH JOURNAL OF PHARMACOLOGY
- Multi-Target QSAR Approaches for Modeling Protein Inhibitors. Simultaneous Prediction of Activities Against Biomacromolecules Present in Gram-Negative Bacteria
- (2015) Alejandro Speck-Planche et al. CURRENT TOPICS IN MEDICINAL CHEMISTRY
- Identification of a Potential Target of Capsaicin by Computational Target Fishing
- (2015) Xuan-yi Ye et al. Evidence-based Complementary and Alternative Medicine
- DOCK 6: Impact of new features and current docking performance
- (2015) William J. Allen et al. JOURNAL OF COMPUTATIONAL CHEMISTRY
- Activity, assay and target data curation and quality in the ChEMBL database
- (2015) George Papadatos et al. JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN
- In silico identification of targets for a novel scaffold, 2-thiazolylimino-5-benzylidin-thiazolidin-4-one
- (2015) Poornima Iyer et al. MOLECULAR DIVERSITY
- Pharmacophore Models and Pharmacophore-Based Virtual Screening: Concepts and Applications Exemplified on Hydroxysteroid Dehydrogenases
- (2015) Teresa Kaserer et al. MOLECULES
- PLIP: fully automated protein–ligand interaction profiler
- (2015) Sebastian Salentin et al. NUCLEIC ACIDS RESEARCH
- A fast topological analysis algorithm for large-scale similarity evaluations of ligands and binding pockets
- (2015) Mohammad ElGamacy et al. Journal of Cheminformatics
- Proteochemometric modelling coupled to in silico target prediction: an integrated approach for the simultaneous prediction of polypharmacology and binding affinity/potency of small molecules
- (2015) Shardul Paricharak et al. Journal of Cheminformatics
- Benchmark Data Sets for Structure-Based Computational Target Prediction
- (2014) Karen T. Schomburg et al. Journal of Chemical Information and Modeling
- Facing the Challenges of Structure-Based Target Prediction by Inverse Virtual Screening
- (2014) Karen T. Schomburg et al. Journal of Chemical Information and Modeling
- Extensive Consensus Docking Evaluation for Ligand Pose Prediction and Virtual Screening Studies
- (2014) Tiziano Tuccinardi et al. Journal of Chemical Information and Modeling
- Polypharmacology: Challenges and Opportunities in Drug Discovery
- (2014) Andrew Anighoro et al. JOURNAL OF MEDICINAL CHEMISTRY
- SwissTargetPrediction: a web server for target prediction of bioactive small molecules
- (2014) David Gfeller et al. NUCLEIC ACIDS RESEARCH
- In Silicotarget fishing: addressing a “Big Data” problem by ligand-based similarity rankings with data fusion
- (2014) Xian Liu et al. Journal of Cheminformatics
- TargetHunter: An In Silico Target Identification Tool for Predicting Therapeutic Potential of Small Organic Molecules Based on Chemogenomic Database
- (2013) Lirong Wang et al. AAPS Journal
- Target Identification for Small Bioactive Molecules: Finding the Needle in the Haystack
- (2013) Slava Ziegler et al. ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
- Shaping the interaction landscape of bioactive molecules
- (2013) David Gfeller et al. BIOINFORMATICS
- Molecular Similarity in Medicinal Chemistry
- (2013) Gerald Maggiora et al. JOURNAL OF MEDICINAL CHEMISTRY
- Wentilactone B induces G2/M phase arrest and apoptosis via the Ras/Raf/MAPK signaling pathway in human hepatoma SMMC-7721 cells
- (2013) Z Zhang et al. Cell Death & Disease
- Pathway-pathway network-based study of the therapeutic mechanisms by which salvianolic acid B regulates cardiovascular diseases
- (2012) Li Ye et al. CHINESE SCIENCE BULLETIN
- Machine Learning Techniques and Drug Design
- (2012) J.C. Gertrudes et al. CURRENT MEDICINAL CHEMISTRY
- Prediction of chemical–protein interactions: multitarget-QSAR versus computational chemogenomic methods
- (2012) Feixiong Cheng et al. Molecular BioSystems
- Large-scale prediction and testing of drug activity on side-effect targets
- (2012) Eugen Lounkine et al. NATURE
- idTarget: a web server for identifying protein targets of small chemical molecules with robust scoring functions and a divide-and-conquer docking approach
- (2012) Jui-Chih Wang et al. NUCLEIC ACIDS RESEARCH
- Therapeutic Effects of Astragaloside IV on Myocardial Injuries: Multi-Target Identification and Network Analysis
- (2012) Jing Zhao et al. PLoS One
- Structure-based systems biology for analyzing off-target binding
- (2011) Lei Xie et al. CURRENT OPINION IN STRUCTURAL BIOLOGY
- Snooker: A Structure-Based Pharmacophore Generation Tool Applied to Class A GPCRs
- (2011) Marijn P. A. Sanders et al. Journal of Chemical Information and Modeling
- Improving the accuracy of ultrafast ligand-based screening: incorporating lipophilicity into ElectroShape as an extra dimension
- (2011) M. Stuart Armstrong et al. JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN
- DRAR-CPI: a server for identifying drug repositioning potential and adverse drug reactions via the chemical–protein interactome
- (2011) Heng Luo et al. NUCLEIC ACIDS RESEARCH
- The interprotein scoring noises in glide docking scores
- (2011) Wei Wang et al. PROTEINS-STRUCTURE FUNCTION AND BIOINFORMATICS
- Open Babel: An open chemical toolbox
- (2011) Noel M O'Boyle et al. Journal of Cheminformatics
- Comprehensive Comparison of Ligand-Based Virtual Screening Tools Against the DUD Data set Reveals Limitations of Current 3D Methods
- (2010) Vishwesh Venkatraman et al. Journal of Chemical Information and Modeling
- Extended-Connectivity Fingerprints
- (2010) David Rogers et al. Journal of Chemical Information and Modeling
- ElectroShape: fast molecular similarity calculations incorporating shape, chirality and electrostatics
- (2010) M. Stuart Armstrong et al. JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN
- Structure-Based Approaches to Target Fishing and Ligand Profiling
- (2010) Didier Rognan Molecular Informatics
- Best Practices for QSAR Model Development, Validation, and Exploitation
- (2010) Alexander Tropsha Molecular Informatics
- Thousands of chemical starting points for antimalarial lead identification
- (2010) Francisco-Javier Gamo et al. NATURE
- fpocket: online tools for protein ensemble pocket detection and tracking
- (2010) P. Schmidtke et al. NUCLEIC ACIDS RESEARCH
- PharmMapper server: a web server for potential drug target identification using pharmacophore mapping approach
- (2010) Xiaofeng Liu et al. NUCLEIC ACIDS RESEARCH
- Cytotoxicity of berberine on human cervical carcinoma HeLa cells through mitochondria, death receptor and MAPK pathways, and in-silico drug-target prediction
- (2010) Binan Lu et al. TOXICOLOGY IN VITRO
- Proteochemometric modeling as a tool to design selective compounds and for extrapolating to novel targets
- (2010) Gerard J. P. van Westen et al. MedChemComm
- Ligand Prediction from Protein Sequence and Small Molecule Information Using Support Vector Machines and Fingerprint Descriptors
- (2009) Hanna Geppert et al. Journal of Chemical Information and Modeling
- Multi-Assay-Based Structure−Activity Relationship Models: Improving Structure−Activity Relationship Models by Incorporating Activity Information from Related Targets
- (2009) Xia Ning et al. Journal of Chemical Information and Modeling
- Combining Machine Learning and Pharmacophore-Based Interaction Fingerprint for in Silico Screening
- (2009) Tomohiro Sato et al. Journal of Chemical Information and Modeling
- PDTD: a web-accessible protein database for drug target identification
- (2008) Zhenting Gao et al. BMC BIOINFORMATICS
- Pybel: a Python wrapper for the OpenBabel cheminformatics toolkit
- (2008) Noel M O'Boyle et al. Chemistry Central Journal
- Molecule-pharmacophore superpositioning and pattern matching in computational drug design
- (2007) G WOLBER DRUG DISCOVERY TODAY
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