Results 61 to 70 of about 380,898 (297)

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  

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

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 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

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

Turbo similarity searching: effect of fingerprint and dataset on virtual-screening performance. [PDF]

, 2009
Turbo similarity searching uses information about the nearest neighbors in a conventional chemical similarity search to increase the effectiveness of virtual screening with a data fusion approach being used to combine the nearest-neighbor information.
Barker, Davis, Delaney, Eckert, Edgar, Fukunishi, Glen, Goldman, Hert, Hert, Hert, Hert, Hert, Jain, Karthikeyan, Klon, Leach, Liu, Maldonado, Martin, Nikolova, Ormerod, Sheridan, Sheridan, Stahura, Truchon, Wale, Whittle, Willett, Willett, Willett, Willett, Willett, Williams, Zhang   +34 more
core   +1 more source

Cognitive Behavioral Therapy for Youth With Childhood‐Onset Lupus: A Randomized Clinical Trial

Arthritis Care &Research, EarlyView.
Objective Our objective was to determine the feasibility and acceptability of the Treatment and Education Approach for Childhood‐Onset Lupus (TEACH), a six‐session cognitive behavioral intervention addressing depressive, fatigue, and pain symptoms, delivered remotely to individual youth with lupus by a trained interventionist.
Natoshia R. Cunningham, Thea Senger‐Carpenter, Jocelyn Zuckerman, Michelle Adler, Mallet R. Reid, Ashley Danguecan, Luana Flores Pereira, Sarah I. Mossad, Samantha L. Ely, Khalid Abulaban, Elizabeth A. Kessler, Natalie Rosenwasser, Tamar B. Rubinstein, Ekemini A. Ogbu, Emily A. Smitherman, Alaina Miller, Taylor Abounader, Elizabeth Ross, Livie Timmerman, Dhriti Sharma, Jennifer N. Stinson, Stacy Allen, Kabita Nanda, Tala El Tal, Deborah M. Levy, Linda T. Hiraki, Hermine I. Brunner, Mathew Reeves, Steven J. Pierce, Andrea Knight   +29 more
wiley   +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