Results 31 to 40 of about 3,170,537 (296)

QSPR Models for Predicting Log Pliver Values for Volatile Organic Compounds Combining Statistical Methods and Domain Knowledge

Molecules, 2012
Volatile organic compounds (VOCs) are contained in a variety of chemicals that can be found in household products and may have undesirable effects on health. Thereby, it is important to model blood-to-liver partition coefficients (log Pliver) for VOCs in
Mónica F. Díaz, Gustavo E. Vazquez, Ignacio Ponzoni, Damián Palomba, María J. Martínez, Axel J. Soto   +5 more
doaj   +1 more source

Improved Prediction of Aqueous Solubility of Novel Compounds by Going Deeper With Deep Learning

Frontiers in Oncology, 2020
Aqueous solubility is an important physicochemical property of compounds in anti-cancer drug discovery. Artificial intelligence solubility prediction tools have scored impressive performances by employing regression, machine learning, and deep learning ...
Qiuji Cui, Shuai Lu, Bingwei Ni, Xian Zeng, Ying Tan, Ya Dong Chen, Hongping Zhao   +6 more
doaj   +1 more source

Artificial neural networks: revolutionizing computational chemistry for physicochemical property prediction

Cogent Engineering
Machine learning (ML) techniques have increasingly been recognized as valuable tools in drug development, enabling more efficient and accurate predictions of physicochemical properties and biological activities of chemical compounds.
Wakeel Ahmed, Mudassar Rehman, Ghulamullah Saeedi, Shahid Zaman   +3 more
doaj   +1 more source

Geometric deep learning for molecular property predictions with chemical accuracy across chemical space

Journal of Cheminformatics
Chemical engineers heavily rely on precise knowledge of physicochemical properties to model chemical processes. Despite the growing popularity of deep learning, it is only rarely applied for property prediction due to data scarcity and limited accuracy ...
Maarten R. Dobbelaere, István Lengyel, Christian V. Stevens, Kevin M. Van Geem   +3 more
doaj   +1 more source

The Enthalpy of Formation of Substituted Phenols and Dihydroxybenzenes for a Group Contribution Method with “Chemical Accuracy”

Applied Sciences
In this paper we validate Group Contribution (GC) parameters for substituted phenols and dihydroxybenzenes including catechol, resorcinol and hydroquinone with respect to a recently developed Group Contribution method for estimating the heat of formation
Robert J. Meier, Paul R. Rablen
doaj   +1 more source

NIR Spectral Inversion of Soil Physicochemical Properties in Tea Plantations under Different Particle Size States

Sensors, 2023
Soil fertility is vital for the growth of tea plants. The physicochemical properties of soil play a key role in the evaluation of soil fertility. Thus, realizing the rapid and accurate detection of soil physicochemical properties is of great significance
Qinghai He, Haowen Zhang, Tianhua Li, Xiaojia Zhang, Xiaoli Li, Chunwang Dong   +5 more
doaj   +1 more source

Intellectual Property Ordering beyond Borders

, 2022
This volume offers a broad range of perspectives on how intellectual property rights are protected beyond borders and highlights how public international law is an under-researched common denominator in the global protection of IP rights.

core   +1 more source

Engineering peptides into antibodies—opportunities and strategies for therapeutic innovation

FEBS Letters, EarlyView.
Peptides and antibodies occupy complementary therapeutic niches. Peptides recognize difficult targets in a compact format, while antibodies add specificity, long half‐life, and effector functions. This review examines strategies that merge both modalities—peptide grafting into loops, terminal and Fc fusions, and bioconjugation—highlighting how ...
Jinling Wang, Ruslana Romaniuk, Hristo L. Svilenov   +2 more
wiley   +1 more source

Machine learning prediction of the electronic property of binary transition metal alloys [PDF]

, 2021
Machine learning methods have garnered much attention and use in computational catalysis. Previous studies have demonstrated rapid and accurate prediction of a variety of catalytic properties as well as the underlying potential energy landscapes.
Junyi, Zhao, Hao, Wang, Yixuan, Che
core   +1 more source

Emerging experimental and computational methods for studying redox‐regulated structural transitions

FEBS Letters, EarlyView.
Redox reactions can reshape proteins and alter how they behave in cells, with important consequences for health and disease. This review explores emerging experimental and computational approaches for discovering these redox‐sensitive protein switches, revealing their structural effects, and predicting their behavior, opening new opportunities to ...
Tasneem Rass, Dana Reichmann, Gábor Erdős   +2 more
wiley   +1 more source