Results 31 to 40 of about 41,275 (293)

Benzoquinoline Chemical Space: A Helpful Approach in Antibacterial and Anticancer Drug Design

Molecules, 2023
Benzoquinolines are used in many drug design projects as starting molecules subject to derivatization. This computational study aims to characterize e benzoquinone drug space to ease future drug design processes based on these molecules.
Claudiu N. Lungu, Violeta Mangalagiu, Ionel I. Mangalagiu, Mihaela C. Mehedinti   +3 more
doaj   +1 more source

Pharmacophore Analyses of SARS-CoV-2 Active Main Protease Inhibitors Using Pharmacophore Query and Docking Study [PDF]

, 2020
The coronavirus disease (COVID-19) pandemic is the most important current problem in the world. Many researchers have focused on approved drugs or new drug candidates to combat the pandemic.
Muhammet, Karaman
core   +1 more source

Pharmacophore mapping studies on indolizine derivatives as 15-LOX inhibitors

Bulletin of Faculty of Pharmacy Cairo University, 2015
This investigation analyzes the common chemical features for 15-lipoxygenase (15-LOX) inhibitors to develop ligand-based pharmacophore models for lipoxygenase inhibitory activity.
Vikas Sharma, Vipin Kumar
doaj   +1 more source

The Integration of Pharmacophore-Based 3D-QSAR Modeling and Virtual Screening in Identification of Natural Product Inhibitors against SARS-CoV-2 [PDF]

Pharmaceutical Sciences, 2021
Background: The current outbreak of Coronavirus Disease 2019 (SARS-CoV-2) led to public health emergencies all over the world and made it a global concern. Also, the lack of an effective treatment to combat this virus is another concern that has appeared.
Samira Norouzi, Maryam Farahani, Samad Nejad Ebrahimi   +2 more
doaj   +1 more source

KNIME pharmacophore nodes

, 2019
KNIME plugin with nodes to convert and align pharmacophores. A pharmacophore is an abstract description of molecular features that are necessary for molecular recognition of a ligand by a biological macromolecule.
Marton Vass, Ross McGuire, Albert J. Kooistra, Chris de Graaf, Stefan Verhoeven   +4 more
core   +1 more source

An Improved Receptor-Based Pharmacophore Generation Algorithm Guided by Atomic Chemical Characteristics and Hybridization Types

Frontiers in Pharmacology, 2018
Pharmacophore-based virtual screening is an important and leading compound discovery method. However, current pharmacophore generation algorithms suffer from difficulties, such as ligand-dependent computation and massive extractive chemical features.
Gaoqi He, Gaoqi He, Bojie Gong, Jianqiang Li, Yiping Song, Shiliang Li, Xingjian Lu, Xingjian Lu   +7 more
doaj   +1 more source

3D-e-Chem/knime-pharmacophore: v1.0.0

, 2017
<p>KNIME plugin with nodes to convert and align pharmacophores.</p> <p>A pharmacophore is an abstract description of molecular features that are necessary for molecular recognition of a ligand by a biological macromolecule.
Marton Vass, Ross McGuire, Albert J. Kooistra, Chris de Graaf, Stefan Verhoeven   +4 more
core   +1 more source

Pharmacophore-based virtual screening and in-silico study of natural products as potential DENV-2 RdRp inhibitors

, 2023
Dengue fever is a significant public health concern throughout the world, causing an estimated 500,000 hospitalizations and 20,000 deaths each year, despite the lack of effective therapies.
Md. Sanower Hossain (12978107), Md. Alimul Islam (14431264), Saiful Nizam Tajuddin (14431273), Mahmoud E. S. Soliman (9270176), Abu Hasnat Mustafa (14017430), Amit Dubey (4333834), Aisha Tufail (14431267), Mohd Fadhlizil Fasihi Mohd Aluwi (14431270), A. K. M. Moyeenul Huq (14431261), Abdul Rashid Issahaku (12479229), Miah Roney (14141037)   +10 more
core   +1 more source

PharmacoForge: pharmacophore generation with diffusion models

Frontiers in Bioinformatics
Structure-based drug design (SBDD) is enhanced by machine learning (ML) to improve both virtual screening and de novo design. Despite advances in ML tools for both strategies, screening remains bounded by time and computational cost, while generative ...
Emma L. Flynn, Emma L. Flynn, Riya Shah , Ian Dunn , Ian Dunn , Rishal Aggarwal , Rishal Aggarwal , David Ryan Koes    +7 more
doaj   +1 more source

Targeting Monoamine Oxidase B for the Treatment of Alzheimer’s and Parkinson’s Diseases Using Novel Inhibitors Identified Using an Integrated Approach of Machine Learning and Computer-Aided Drug Design

Mathematics, 2023
Neurological disorders are disorders characterized by progressive loss of neurons leading to disability. Neurotransmitters such as nor-adrenaline, dopamine, and serotonin are partially regulated by the enzyme monoamine oxidase (MAO).
Arif Jamal Siddiqui, Sadaf Jahan, Maqsood Ahmed Siddiqui, Andleeb Khan, Mohammed Merae Alshahrani, Riadh Badraoui, Mohd Adnan   +6 more
doaj   +1 more source