Cargando…

ES-Screen: A Novel Electrostatics-Driven Method for Drug Discovery Virtual Screening

Electrostatic interactions drive biomolecular interactions and associations. Computational modeling of electrostatics in biomolecular systems, such as protein-ligand, protein–protein, and protein-DNA, has provided atomistic insights into the binding process. In drug discovery, finding biologically p...

Descripción completa

Detalles Bibliográficos
Autores principales:	Issa, Naiem T., Byers, Stephen W., Dakshanamurthy, Sivanesan
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	MDPI 2022
Materias:	Article
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9736079/ https://www.ncbi.nlm.nih.gov/pubmed/36499162 http://dx.doi.org/10.3390/ijms232314830

Ejemplares similares

DrugGenEx-Net: a novel computational platform for systems pharmacology and gene expression-based drug repurposing
por: Issa, Naiem T., et al.
Publicado: (2016)

Differential prioritization of therapies to subtypes of triple negative breast cancer using a systems medicine method
por: Wathieu, Henri, et al.
Publicado: (2017)

A novel chemo-phenotypic method identifies mixtures of salpn, vitamin D3, and pesticides involved in the development of colorectal and pancreatic cancer
por: Issa, Naiem T., et al.
Publicado: (2022)

“Teaching old drugs to kill new bugs”: structure-based discovery of anti-SARS drugs
por: Rajnarayanan, Rajendram V., et al.
Publicado: (2004)

Retinoic Acid Mediates Regulation of Network Formation by COUP-TFII and VE-Cadherin Expression by TGFβ Receptor Kinase in Breast Cancer Cells
por: Prahalad, Priya, et al.
Publicado: (2010)

A New Hybrid Neural Network Deep Learning Method for Protein–Ligand Binding Affinity Prediction and De Novo Drug Design
por: Limbu, Sarita, et al.
Publicado: (2022)

Electrostatic-field and surface-shape similarity for virtual screening and pose prediction
por: Cleves, Ann E., et al.
Publicado: (2019)

Predicting Dose-Range Chemical Toxicity using Novel Hybrid Deep Machine-Learning Method
por: Limbu, Sarita, et al.
Publicado: (2022)

Predicting Chemical Carcinogens Using a Hybrid Neural Network Deep Learning Method
por: Limbu, Sarita, et al.
Publicado: (2022)

IntegralVac: A Machine Learning-Based Comprehensive Multivalent Epitope Vaccine Design Method
por: Suri, Sadhana, et al.
Publicado: (2022)

Novel Findings of Anti-Filarial Drug Target and Structure-Based Virtual Screening for Drug Discovery
por: Choi, Tae-Woo, et al.
Publicado: (2018)

Predicting Dose-Dependent Carcinogenicity of Chemical Mixtures Using a Novel Hybrid Neural Network Framework and Mathematical Approach
por: Limbu, Sarita, et al.
Publicado: (2023)

QSAR-Based Virtual Screening: Advances and Applications in Drug Discovery
por: Neves, Bruno J., et al.
Publicado: (2018)

In silico virtual screening approaches for anti-viral drug discovery
por: Murgueitio, Manuela S., et al.
Publicado: (2012)

Hierarchical virtual screening approaches in small molecule drug discovery
por: Kumar, Ashutosh, et al.
Publicado: (2015)

Structure-Based Virtual Screening for Drug Discovery: a Problem-Centric Review
por: Cheng, Tiejun, et al.
Publicado: (2012)

Lead Discovery Using Virtual Screening
por: Bikker, Jack Andrew, et al.
Publicado: (2009)

Discovery of novel TLR modulators by Molecular Modeling and Virtual Screening
por: Murgueitio, Manuela S, et al.
Publicado: (2012)

Novel Virtual Screening Approach for the Discovery of Human Tyrosinase Inhibitors
por: Ai, Ni, et al.
Publicado: (2014)

TWN-FS method: A novel fragment screening method for drug discovery
por: Yoon, Hye Ree, et al.
Publicado: (2023)

A New Epitope Selection Method: Application to Design a Multi-Valent Epitope Vaccine Targeting HRAS Oncogene in Squamous Cell Carcinoma
por: Savsani, Kush, et al.
Publicado: (2021)

Merging Ligand-Based and Structure-Based Methods in Drug Discovery: An Overview of Combined Virtual Screening Approaches
por: Vázquez, Javier, et al.
Publicado: (2020)

Discovery of Natural Products as Novel and Potent FXR Antagonists by Virtual Screening
por: Diao, Yanyan, et al.
Publicado: (2018)

Discovery of Novel Dihydrolipoamide S-Succinyltransferase Inhibitors Based on Fragment Virtual Screening
por: Wei, Chengqian, et al.
Publicado: (2021)

SARS-CoV-2 Omicron (BA.1 and BA.2) specific novel CD8+ and CD4+ T cell epitopes targeting spike protein
por: Parn, Simone, et al.
Publicado: (2022)

Virtual Screening in Lead Discovery: A Viewpoint†
por: Oprea, Tudor Ionel
Publicado: (2002)

Virtual screening for the discovery of bioactive natural products
por: Rollinger, Judith M., et al.
Publicado: (2008)

Structure-Based Virtual Screening for Drug Discovery: Principles, Applications and Recent Advances
por: Lionta, Evanthia, et al.
Publicado: (2014)

An open-source drug discovery platform enables ultra-large virtual screens
por: Gorgulla, Christoph, et al.
Publicado: (2020)

Discovery of a New Drug-like Series of OGT Inhibitors by Virtual Screening
por: Loi, Elena M., et al.
Publicado: (2022)

Controlling synaptotagmin activity by electrostatic screening
por: Park, Yongsoo, et al.
Publicado: (2012)

Screening: methods for experimentation in industry, drug discovery, and genetics
por: Dean, Angela, et al.
Publicado: (2006)

Discovery of novel choline acetyltransferase inhibitors using structure-based virtual screening
por: Kumar, Rajnish, et al.
Publicado: (2017)

The discovery of novel HDAC3 inhibitors via virtual screening and in vitro bioassay
por: Xia, Jie, et al.
Publicado: (2018)

Discovery of Novel Androgen Receptor Ligands by Structure-based Virtual Screening and Bioassays
por: Zhou, Wenfang, et al.
Publicado: (2018)

Pharmacophore-Based Virtual Screening Toward the Discovery of Novel Anti-echinococcal Compounds
por: Liu, Congshan, et al.
Publicado: (2020)

Discovery of a Novel Acetylcholinesterase Inhibitor by Fragment-Based Design and Virtual Screening
por: Stavrakov, Georgi, et al.
Publicado: (2021)

Discovery of Novel HPK1 Inhibitors Through Structure-Based Virtual Screening
por: Ge, Huizhen, et al.
Publicado: (2022)

Virtual Screening as a Technique for PPAR Modulator Discovery
por: Lewis, Stephanie N., et al.
Publicado: (2010)

Discovery of potential ALK inhibitors by virtual screening approach
por: Kumar, Anish, et al.
Publicado: (2016)

Cannot write session to /tmp/vufind_sessions/sess_r3svk7in32pl3dv37sser2p12r