Results 61 to 70 of about 74,344 (325)

Scalable Similarity Search for Molecular Descriptors

, 2017
Similarity search over chemical compound databases is a fundamental task in the discovery and design of novel drug-like molecules. Such databases often encode molecules as non-negative integer vectors, called molecular descriptors, which represent rich ...
A Leach, AM Bender, B Chen, D Vida, J Chen, M Keiser, M Kotera, M Kotera, R Nasr, R Sawada, R Todeschini, TG Kristensen   +11 more
core   +1 more source

DELP Treatment on Vision and Retinal Microcirculation in Patients With Acute Ischemic Stroke: Report of Five Cases and Literature Review

Therapeutic Apheresis and Dialysis, EarlyView.
ABSTRACT Background The delipid extracorporeal lipoprotein filter from plasma (DELP) treatment can effectively reduce blood lipid, increase blood flow, and improve neurological deficits in patients with acute ischemic stroke (AIS). However, its effect on vision and retinal microcirculation in stroke patients has never been reported.
Ning Li, Ronghua Hong, Hua You, Feiping Xu, Qingjun Zhang, Yiwen Lin, Yuting Su, Danmei Lan, Lingjing Jin, Junhui She   +9 more
wiley   +1 more source

Revealing the structure of land plant photosystem II: the journey from negative‐stain EM to cryo‐EM

FEBS Letters, EarlyView.
Advances in cryo‐EM have revealed the detailed structure of Photosystem II, a key protein complex driving photosynthesis. This review traces the journey from early low‐resolution images to high‐resolution models, highlighting how these discoveries deepen our understanding of light harvesting and energy conversion in plants.
Roman Kouřil
wiley   +1 more source

2D-quantitative structure–activity relationships model using PLS method for anti-malarial activities of anti-haemozoin compounds

Malaria Journal, 2021
Background Emergence of cross-resistance to current anti-malarial drugs has led to an urgent need for identification of potential compounds with novel modes of action and anti-malarial activity against the resistant strains.
Phuong Thuy Viet Nguyen, Truong Van Dat, Shusaku Mizukami, Duy Le Hoang Nguyen, Farhana Mosaddeque, Son Ngoc Kim, Duy Hoang Bao Nguyen, Oanh Thi Đinh, Tu Linh Vo, Giang Le Tra Nguyen, Cuong Quoc Duong, Satoshi Mizuta, Dao Ngoc Hien Tam, M. Phuong Truong, Nguyen Tien Huy, Kenji Hirayama   +15 more
doaj   +1 more source

Atomic-scale representation and statistical learning of tensorial properties

, 2019
This chapter discusses the importance of incorporating three-dimensional symmetries in the context of statistical learning models geared towards the interpolation of the tensorial properties of atomic-scale structures.
Alred J. M., Bartók A. P., Bartók A. P., Bartók A. P., Behler J., Bereau T., Bereau T., Braams B. J., Brockherde F., Calderon C. E., Ceriotti M., Chandrasekaran A., Christensen A. S., De S., Glielmo A., Glielmo A., Grisafi A., Grisafi A., Hättig C., Jain A., Kaufmann K., Kondor R., Li Z., Liang C., Musil F., Shapeev A., Stone A. J., Ward L., Weinert U., Wilkins D. M., Willatt M. J., Willatt M. J., Williams C. K. I., Yuan Y., Zhang L.   +34 more
core   +1 more source

Mapping the evolution of mitochondrial complex I through structural variation

FEBS Letters, EarlyView.
Respiratory complex I (CI) is crucial for bioenergetic metabolism in many prokaryotes and eukaryotes. It is composed of a conserved set of core subunits and additional accessory subunits that vary depending on the organism. Here, we categorize CI subunits from available structures to map the evolution of CI across eukaryotes. Respiratory complex I (CI)
Dong‐Woo Shin, Tingting Chen, James A. Letts   +2 more
wiley   +1 more source

MODELO QSAR PARA LA PREDICCIÓN DE LOS TIEMPOS DE VIDA MEDIA DE BIFENILOS POLICLORADOS EN HUMANOS QSAR MODEL FOR THE PREDICTION OF THE HALF LIFE OF POLYCHLORINATED BIPHENYLS IN HUMANS

Vitae, 2005
La velocidad con que los bifenilos policlorados (PCBs) son eliminados en humanos, representada por sus períodos de vida media (t1/2), es de gran relevancia ambiental.
Isaura OSPINO M, Jesús OLIVERO V, Ricardo VIVAS R   +2 more
doaj  

CathepsinDL: Deep Learning-Driven Model for Cathepsin Inhibitor Screening and Drug Target Identification

IEEE Access
Cathepsins are lysosomal proteases which are crucial for protein breakdown, bone remodelling and antigen processing and whose dysregulation leads to diseases like cancer, osteoporosis and neurodegenerative disorders, making them an important drug target.
Mohammed Junaid Anwar Qader, Chandra Mohan Sah, Tapan Kumar Sahoo, Santosh Kumar Majhi, Kaushik Mishra   +4 more
doaj   +1 more source

QSAR, docking and pharmacokinetic studies of 2,4-diphenyl indenol [1,2-B] pyridinol derivatives targeting breast cancer receptors [PDF]

Journal of Chemistry Letters
This study presents a computational approach for designing potent compounds against breast cancer. A robust quantitative structure-activity relationship (QSAR) model, developed using genetic algorithms and multilinear regression analysis, predicts ...
Auwal Isa, Adamu Uzairu, umar Umar, Muhammad Tukur Ibrahim, Abdullahi Umar   +4 more
doaj   +1 more source

The influence of certain molecular descriptors of fecal elimination of angiotensin II receptor antagonists [PDF]

Archives of Biological Sciences, 2015
Angiotensin II receptor antagonists (ARBs) modulate the function of the renin-angiotensin-aldosterone system and are commonly prescribed antihypertensive drugs, especially in patients with renal failure.
Trbojević-Stanković Jasna B., Odović Jadranka V., Jelić Ratomir M., Nesić Dejan M., Stojimirović Biljana B.   +4 more
doaj   +1 more source