Results 41 to 50 of about 26,166,385 (205)

Development and application of fast fuzzy pharmacophore-based virtual screening methods for scaffold hopping [PDF]

, 2006
The goal of this thesis was the development, evaluation and application of novel virtual screening approaches for the rational compilation of high quality pharmacological screening libraries. The criteria for a high quality were a high probability of the
Renner, Steffen
core  

Exploring the SARS-CoV-2 Proteome in the Search of Potential Inhibitors via Structure-Based Pharmacophore Modeling/Docking Approach

Computation, 2020
To date, SARS-CoV-2 infectious disease, named COVID-19 by the World Health Organization (WHO) in February 2020, has caused millions of infections and hundreds of thousands of deaths.
Giulia Culletta, Maria Rita Gulotta, Ugo Perricone, Maria Zappalà, Anna Maria Almerico, Marco Tutone   +5 more
doaj   +1 more source

Repurposing FDA‐Approved Drugs to Inhibit Fungal PPTases for Broad‐Spectrum Synergy

Advanced Science, EarlyView.
Fungal secondary metabolites serve as crucial virulence effectors; however, the potential of their biosynthetic pathways as antifungal targets remains inadequately comprehended. Repurposed FDA‐approved drugs inhibit fungal PPTase (essential for secondary metabolism) in vivo.
Zili Song, Can Zhao, Qiaoling Wang, Hongjiao Zhang, Xiao Liu, Linqi Wang, Michael Bromley, Wen‐Bing Yin   +7 more
wiley   +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

Pharmacophore Models Derived from Molecular Dynamics Simulations of Protein-Ligand Complexes: A Case Study

Natural Product Communications, 2016
A single, merged pharmacophore hypothesis is derived combining 2000 pharmacophore models obtained during a 20 ns molecular dynamics simulation of a protein-ligand complex with one pharmacophore model derived from the initial PDB structure.
Marcus Wieder, Ugo Perricone, Thomas Seidel, Thierry Langer   +3 more
doaj   +1 more source

Correction: Pharmacophore modeling, docking and the integrated use of a ligand- and structure-based virtual screening approach for novel DNA gyrase inhibitors: synthetic and biological evaluation studies [PDF]

RSC Advances
Correction for ‘Pharmacophore modeling, docking and the integrated use of a ligand- and structure-based virtual screening approach for novel DNA gyrase inhibitors: synthetic and biological evaluation studies’ by Deepti Mathpal et al., RSC Adv., 2021, 11,
Deepti Mathpal, Mukesh Masand, Anisha Thomas, Irfan Ahmad, Mohd Saeed, Gaffar Sarwar Zaman, Mehnaz Kamal, Talha Jawaid, Pramod K. Sharma, Madan M. Gupta, Santosh Kumar, Swayam Prakash Srivastava, Vishal M. Balaramnavar   +12 more
doaj   +1 more source

The MoSR‐MoDde1 Regulatory Axis: A Novel Determinant of DMI Sensitivity and a Target for Sustainable Rice Blast Control

Advanced Science, EarlyView.
The transcription factor MoSR governs DMI fungicide sensitivity in Magnaporthe oryzae through dual regulation of ergosterol biosynthesis and the detoxification enzyme MoDde1. Targeting MoDde1 via a small‐molecule inhibitor or host‐induced gene silencing enhances DMI efficacy against rice blast, offering a sustainable disease management strategy ...
Fan‐Zhu Meng, Wen‐Kai Wei, Meng‐Yao Wu, Min‐Zheng Cai, Yu‐Fu Wang, Li Zhao, Shuai Meng, Liang‐Fen Yin, Guido Schnabel, Wei‐Xiao Yin, Chao‐Xi Luo   +10 more
wiley   +1 more source

Pharmacophore-Based Virtual Screening for Identification of Negative Modulators of GLI1 as Potential Anticancer Agents

, 2020
Starting from known GLI1 inhibitors, a pharmacophore-based virtual screening approach was applied to databases of commercially available compounds with the aim of identifying new GLI1 modulators.
Giuseppe Giannini (120417), Elena Petricci (1663684), Roberta Santini (8689704), Fabrizio Manetti (103405), Barbara Stecca (26394), Maurizio Taddei (1444585), Luisa Maresca (5768000)   +6 more
core   +1 more source

Pharmacophore-Model-Based Virtual-Screening Approaches Identified Novel Natural Molecular Candidates for Treating Human Neuroblastoma

, 2022
The mortality of cancer patients with neuroblastoma is increasing due to the limited availability of specific treatment options. Few drug candidates for combating neuroblastoma have been developed, and identifying novel therapeutic candidates against the
Nouf H. Alsubhi, Nouf H. Alsubhi (18421458), Ghadeer I. Alrefaei, Mohammad Habibur Rahman Molla, Molla, Mohammad Habibur Rahman, Ghadeer I. Alrefaei (18421455), Mohammad Habibur Rahman Molla (13902168), Alkarim, Saleh, Faisal Alzahrani, Opo, F A Dain Md, Saleh Alkarim, Faisal Alzahrani (16940155), Alrefaei, Ghadeer I., Ahammad, Foysal, Alsubhi, Nouf H., Foysal Ahammad (9286524), F A Dain Md Opo (14123109), Foysal Ahammad, Alzahrani, Faisal, Saleh Alkarim (5914538), F A Dain Md Opo   +20 more
core   +1 more source

Accelerating Primary Screening of USP8 Inhibitors from Drug Repurposing Databases with Tree‐Based Machine Learning

Advanced Intelligent Discovery, EarlyView.
This study introduces a tree‐based machine learning approach to accelerate USP8 inhibitor discovery. The best‐performing model identified 100 high‐confidence repurposable compounds, half already approved or in clinical trials, and uncovered novel scaffolds not previously studied. These findings offer a solid foundation for rapid experimental follow‐up,
Yik Kwong Ng, Sharon Ai Er Lam, Wei Chun Lim, Hannah Hui Min Toh, Shi Jun Ang   +4 more
wiley   +1 more source