Results 71 to 80 of about 388,426 (349)

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

Neuropsychiatric Symptoms Mimicking Dementia in a Patient Treated With Imatinib

Annals of Clinical and Translational Neurology, EarlyView.
ABSTRACT Tyrosine kinase inhibitors are the cornerstone of chronic myeloid leukemia treatment. Newer agents have more potency and a broader spectrum of action, but also a higher potential for neuropsychiatric side effects. We present a case of a patient on imatinib who developed progressive cognitive, mood, and behavioral alterations.
Ashley Jones, Samuele Bonomi, Keith E. Stockerl‐Goldstein, Randall J. Bateman   +3 more
wiley   +1 more source

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

Flat-Bottom Strategy for Improved Accuracy in Protein Side-Chain Placements [PDF]

, 2008
We present a new strategy for protein side-chain placement that uses flat-bottom potentials for rotamer scoring. The extent of the flat bottom depends on the coarseness of the rotamer library and is optimized for libraries ranging from diversities of 0.2
Goddard, William A., III, Kam, Victor Wai Tak   +1 more
core   +2 more sources

High-throughput virtual screening of novel dihydropyrimidine monastrol analogs reveals robust structure-activity relationship to kinesin Eg5 binding thermodynamics [PDF]

, 2021
Tyler Shern, Ansh Rai, Krithikaa Premnath, Audrey Kwan, Ria Kolala, Ishani Ashok, Edward Njoo   +6 more
openalex   +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

A Scoping Review on Artificial Intelligence–Supported Interventions for Nonpharmacologic Management of Chronic Rheumatic Diseases

Arthritis Care &Research, EarlyView.
This review summarizes artificial intelligence (AI)‐supported nonpharmacological interventions for adults with chronic rheumatic diseases, detailing their components, purpose, and current evidence base. We searched Embase, PubMed, Cochrane, and Scopus databases for studies describing AI‐supported interventions for adults with chronic rheumatic diseases.
Nirali Shah, Alexis Castellanos, Yen Chen, John Piette, Amy Bucher, Susan Murphy   +5 more
wiley   +1 more source

Teaching an Old Dog New Tricks: Strategies That Improve Early Recognition in Similarity-Based Virtual Screening

Frontiers in Chemistry, 2019
High throughput screening (HTS) is an important component of lead discovery, with virtual screening playing an increasingly important role. Both methods typically suffer from lack of sensitivity and specificity against their true biological targets. With
Ruifeng Liu, Ruifeng Liu, Mohamed Diwan M. AbdulHameed, Mohamed Diwan M. AbdulHameed, Anders Wallqvist   +4 more
doaj   +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