Results 51 to 60 of about 394,778 (346)

NeuralDock: Rapid and Conformation-Agnostic Docking of Small Molecules

Frontiers in Molecular Biosciences, 2022
Virtual screening is a cost- and time-effective alternative to traditional high-throughput screening in the drug discovery process. Both virtual screening approaches, structure-based molecular docking and ligand-based cheminformatics, suffer from ...
Congzhou M. Sha, Congzhou M. Sha, Jian Wang, Nikolay V. Dokholyan, Nikolay V. Dokholyan, Nikolay V. Dokholyan, Nikolay V. Dokholyan   +6 more
doaj   +1 more source

Link Mining for Kernel-based Compound-Protein Interaction Predictions Using a Chemogenomics Approach

, 2017
Virtual screening (VS) is widely used during computational drug discovery to reduce costs. Chemogenomics-based virtual screening (CGBVS) can be used to predict new compound-protein interactions (CPIs) from known CPI network data using several methods ...
A Lavecchia, ACA Nascimento, C-C Chang, D Rogers, H Ding, L Jacob, M Bouchard, M Gonen, M Hattori, MN Drwal, S Daminelli, T Laarhoven van, T Laarhoven van, TF Smith, Y Liu, Y Yamanishi   +15 more
core   +1 more source

Digital twins to accelerate target identification and drug development for immune‐mediated disorders

FEBS Open Bio, EarlyView.
Digital twins integrate patient‐derived molecular and clinical data into personalised computational models that simulate disease mechanisms. They enable rapid identification and validation of therapeutic targets, prediction of drug responses, and prioritisation of candidate interventions.
Anna Niarakis, Philippe Moingeon
wiley   +1 more source

Predicting Epileptogenic Tubers in Patients With Tuberous Sclerosis Complex Using a Fusion Model Integrating Lesion Network Mapping and Machine Learning

Annals of Clinical and Translational Neurology, EarlyView.
ABSTRACT Objective Accurate localization of epileptogenic tubers (ETs) in patients with tuberous sclerosis complex (TSC) is essential but challenging, as these tubers lack distinct pathological or genetic markers to differentiate them from other cortical tubers.
Tinghong Liu, Qi Wang, Suhui Kuang, Dezhi Cao, Ping Ding, Shaohui Zhang, Haihua Wei, Zhirong Wei, Jinshan Xu, Xinyu Huang, Bing Liu, Shuli Liang   +11 more
wiley   +1 more source

Transfer learning across different chemical domains: virtual screening of organic materials with deep learning models pretrained on small molecule and chemical reaction data

Journal of Cheminformatics
Machine learning is becoming a preferred method for the virtual screening of organic materials due to its cost-effectiveness over traditional computationally demanding techniques.
Chengwei Zhang, Yushuang Zhai, Ziyang Gong, Hongliang Duan, Yuan-Bin She, Yun-Fang Yang, An Su   +6 more
doaj   +1 more source

Non-Perturbative Models For The Quantum Gravitational Back-Reaction On Inflation [PDF]

, 1997
We consider a universe in which inflation commences because of a positive cosmological constant, the effect of which is progressively screened by the interaction between virtual gravitons that become trapped in the expansion of spacetime.
Barvinsky, Bloch, Feinberg, Grishchuk, Grishchuk, Jordan, Kolb, Linde, N.C. Tsamis, R.P. Woodard, Tsamis, Tsamis, Tsamis, Tsamis, Tsamis, Weinberg, Wolfram   +16 more
core   +3 more sources

Development of a Prediction Model for Progression Risk in High‐Grade Gliomas Based on Habitat Radiomics and Pathomics

Annals of Clinical and Translational Neurology, EarlyView.
ABSTRACT Objective To investigate the value of constructing models based on habitat radiomics and pathomics for predicting the risk of progression in high‐grade gliomas. Methods This study conducted a retrospective analysis of preoperative magnetic resonance (MR) images and pathological sections from 72 patients diagnosed with high‐grade gliomas (52 ...
Yuchen Zhu, Yuxi Gong, Weilin Xu, Xingjian Sun, Gefei Jiang, Lei Qiu, Kexin Shi, Mengxing Wu, Yinjiao Fei, Jinling Yuan, Jinyan Luo, Yurong Li, Yuandong Cao, Minhong Pan, Shu Zhou   +14 more
wiley   +1 more source

Evaluation of high performance computing platforms for drug discovery

Journal of Computer Science and Technology, 2015
In my dissertation, we evaluate the current landscape of computation, using as a case study a high-impact problem for society as virtual screening. Virtual screening is a computational tool extensively used for drug discovery.
Guinés D. Guerrero
doaj  

Gypsum-DL: an open-source program for preparing small-molecule libraries for structure-based virtual screening [PDF]

, 2019
Computational techniques such as structure-based virtual screening require carefully prepared 3D models of potential small-molecule ligands. Though powerful, existing commercial programs for virtual-library preparation have restrictive and/or expensive ...
Durrant, Jacob D., Green, Harrison, Milliken, Katherine A., Morales, Guillermo A., Ringe, John J., Ropp, Patrick J., Spiegel, Jacob O., Walker, Jennifer L.   +7 more
core   +1 more source

Iran Virtual Screening (IranVScreen): An Integrated Virtual Screening Interface

Journal of Archives in Military Medicine, 2015
Background: Virtual screening (VS), as a computational technique, is being used widely in drug discovery research. One of the widely used VS methods is based on the docking of every ligand structure in a specific macromolecule. Multiple popular VS tools do not provide a graphic user interface (GUI).
Majid Jafari Sabet, Ali Baratian, Mohammad Habibi, Farzin Hadizadeh   +3 more
openaire   +1 more source