Results 61 to 70 of about 394,778 (346)

Predictiveness curves in virtual screening [PDF]

Journal of Cheminformatics, 2015
In the present work, we aim to transfer to the field of virtual screening the predictiveness curve, a metric that has been advocated in clinical epidemiology. The literature describes the use of predictiveness curves to evaluate the performances of biological markers to formulate diagnoses, prognoses and assess disease risks, assess the fit of risk ...
Empereur-Mot, Charly, Guillemain, Hélène, Latouche, Aurélien, Zagury, Jean-François, Viallon, Vivian, Montes, Matthieu   +5 more
openaire   +2 more sources

Normal‐Appearing White Matter Injury Mediates Chronic Deep Venous Hypoxia and Disease Progression in Multiple Sclerosis

Annals of Clinical and Translational Neurology, EarlyView.
ABSTRACT Objective To explore how cerebral hypoxia and Normal‐Appearing White Matter (NAWM) integrity affect MS lesion burden and clinical course. Methods Seventy‐nine MS patients, including 13 clinically isolated syndrome (CIS) patients and 66 relapsing–remitting multiple sclerosis (RRMS) patients, and 44 healthy controls (HCs) were recruited from ...
Xinli Wang, Huiying Wang, Zhizheng Zhuo, Ai Guo, Ke Lv, Decai Tian, Chao Chai, Yunyun Duan, Shuang Xia   +8 more
wiley   +1 more source

Virtual screening for PPAR-gamma ligands using the ISOAK molecular graph kernel and gaussian processes [PDF]

, 2009
For a virtual screening study, we introduce a combination of machine learning techniques, employing a graph kernel, Gaussian process regression and clustered cross-validation.
Hansen, Katja, Müller, Klaus-Robert, Rupp, Matthias, Schneider, Gisbert (Prof. Dr.), Schroeter, Timon   +4 more
core   +1 more source

A multi-pronged approach targeting SARS-CoV-2 proteins using ultra-large virtual screening [PDF]

, 2021
Christoph Gorgulla, Krishna Mohan Das, Kendra E. Leigh, Marco Cespugli, Patrick D. Fischer, Zifu Wang, Guilhem Tesseyre, Shreya Pandita, Alec Shnapir, Anthony Calderaio, Minko Gechev, Alexander Rose, Noam Lewis, Colin Hutcheson, Erez Yaffe, Roni Luxenburg, Henry D. Herce, Vedat Durmaz, Thanos D. Halazonetis, Konstantin Fackeldey, J. J. Patten, Alexander Chuprina, Igor Dziuba, Alla Plekhova, Yurii S. Moroz, Dmytro S. Radchenko, Olga O. Tarkhanova, Irina Yavnyuk, Christian Gruber, Ryan Yust, Dave Payne, Anders M. Näär, Mark Namchuk, Robert A. Davey, Gerhard Wagner, Jamie Kinney, Haribabu Arthanari   +36 more
openalex   +1 more source

Virtual cocrystal screening

Chemical Science, 2011
Calculated gas phase molecular electrostatic potential surfaces have been used to identify sets of H-bond donor and H-bond acceptor sites that describe the possible intermolecular interaction sites on the surface of a molecule. The calculated H-bond parameters, αi and βj, were used to estimate interaction site pairing energies in the solid form of the ...
Daniele Musumeci, Christopher A. Hunter, Rafel Prohens, Serena Scuderi, James F. McCabe   +4 more
openaire   +1 more source

Virtual screening using molecular simulations [PDF]

Proteins: Structure, Function, and Bioinformatics, 2011
AbstractEffective virtual screening relies on our ability to make accurate prediction of protein‐ligand binding, which remains a great challenge. In this work, utilizing the molecular‐mechanics Poisson‐Boltzmann (or Generalized Born) surface area approach, we have evaluated the binding affinity of a set of 156 ligands to seven families of proteins ...
Tianyi, Yang, Johnny C, Wu, Chunli, Yan, Yuanfeng, Wang, Ray, Luo, Michael B, Gonzales, Kevin N, Dalby, Pengyu, Ren   +7 more
openaire   +2 more sources

Comparing the Effect of Semi‐Immersive Virtual Reality, Computerized Cognitive Training, and Traditional Rehabilitation on Cognitive Function in Multiple Sclerosis: A Randomized Clinical Trial

Annals of Clinical and Translational Neurology, EarlyView.
ABSTRACT Background Cognitive impairment is a common non‐motor symptom in Multiple Sclerosis (MS), negatively affecting autonomy and Quality of Life (QoL). Innovative rehabilitation strategies, such as semi‐immersive virtual reality (VR) and computerized cognitive training (CCT), may offer advantages over traditional cognitive rehabilitation (TCR ...
Maria Grazia Maggio, Desiree Latella, Lilla Bonanno, Paulo Cezar Rocha dos Santos, Marcos Maldonado‐Díaz, Meir Plotnik, Rosaria De Luca, Angelo Quartarone, Rocco Salvatore Calabrò   +8 more
wiley   +1 more source

A Qualitative Analysis of Patient Perspectives and Preferences in Lupus Management to Guide Lupus Guidelines Development

Arthritis Care &Research, EarlyView.
Objective A patient‐centered approach for chronic disease management, including systemic lupus erythematosus (SLE), aligns treatment with patients’ values and preferences, leading to improved outcomes. This paper summarizes how patient experiences, perspectives, and priorities informed the American College of Rheumatology (ACR) 2024 Lupus Nephritis (LN)
Shivani Garg, Izzy Hartel, Lisa R. Sammaritano, Anca Askanase, Bonnie L. Bermas, Maria Dall'Era, Alí Duarte‐García, Victoria P. Werth, Brad Rovin, Reem A. Mustafa, Amy S. Turner, Bené Williams, Brian L. Ung, Hiya Bhavsar, Monique C. Gore‐Massy, Nahirannette Pulido, Natacha Guerrero, Natalie M. Smith, Wambui Machua, Linda T. Hiraki, Mary Beth Son   +20 more
wiley   +1 more source

Validation of Deep Learning-Based DFCNN in Extremely Large-Scale Virtual Screening and Application in Trypsin I Protease Inhibitor Discovery

Frontiers in Molecular Biosciences, 2022
Computational methods with affordable computational resources are highly desirable for identifying active drug leads from millions of compounds. This requires a model that is both highly efficient and relatively accurate, which cannot be achieved by most
Haiping Zhang, Xiao Lin, Yanjie Wei, Huiling Zhang, Linbu Liao, Hao Wu, Yi Pan, Xuli Wu   +7 more
doaj   +1 more source

Exploiting PubChem for virtual screening [PDF]

Expert Opinion on Drug Discovery, 2010
IMPORTANCE OF THE FIELD: PubChem is a public molecular information repository, a scientific showcase of the NIH Roadmap Initiative. The PubChem database holds over 27 million records of unique chemical structures of compounds (CID) derived from nearly 70 million substance depositions (SID), and contains more than 449,000 bioassay records with over ...
openaire   +2 more sources