Results 291 to 300 of about 4,091,521 (342)

Machine Learning Applied to Determine the Molecular Descriptors Responsible for the Viscosity Behavior of Concentrated Therapeutic Antibodies.

Molecular Pharmaceutics, 2021
Predicting the solution viscosity of monoclonal antibody (mAb) drug products remains as one of the main challenges in antibody drug design, manufacturing, and delivery.
Pin-Kuang Lai, Amendra Fernando, Theresa K. Cloutier, Yatin R. Gokarn, Jifeng Zhang, Walter J. Schwenger, R. Chari, C. Calero-Rubio, B. Trout   +8 more
semanticscholar   +1 more source

Novel molecular hybrid geometric-harmonic-Zagreb degree based descriptors and their efficacy in QSPR studies of polycyclic aromatic hydrocarbons

SAR and QSAR in environmental research (Print), 2023
The physicochemical characteristics of polycyclic aromatic compounds critical to environmental modelling such as octanol partition coefficients, solubility, lipophilicity, polarity and several equilibrium constants are functions of their underlying ...
M. Arockiaraj, D. Paul, J. Clement, S. Tigga, K. Jacob, K. Balasubramanian   +5 more
semanticscholar   +1 more source

Stereo Signature Molecular Descriptor

Journal of Chemical Information and Modeling, 2013
We present an algorithm to compute molecular graph descriptors considering the stereochemistry of the molecular structure based on our previously introduced signature molecular descriptor. The algorithm can generate two types of descriptors, one which is compliant with the Cahn-Ingold-Prelog priority rules, including complex stereochemistry structures ...
Carbonell, Pablo, Carlsson, Lars, Faulon, Jean-Loup   +2 more
openaire   +4 more sources

Prediction of Electrical Conductivity of Deep Eutectic Solvents Using COSMO-RS Sigma Profiles as Molecular Descriptors: A Quantitative Structure–Property Relationship Study

Industrial & Engineering Chemistry Research, 2020
This work presents the development of molecular-based mathematical models for the prediction of electrical conductivity of deep eutectic solvents (DESs). Two new quantitative structure–property relationship (QSPR) models based on conductor-like screening
Tarek Lemaoui, A. S. Darwish, N. Hammoudi, Farah Abu Hatab, Ayoub Attoui, I. Alnashef, Yacine Benguerba   +6 more
semanticscholar   +1 more source

Molecular Descriptors

2016
Despite the number of available chemicals growing exponentially, testing of their toxicological and environmental behavior is often a critical issue and alternative strategies are required. Additionally, there is the need to predict properties of not yet synthesized compounds to reduce the costs of synthesis, selecting only those that have the maximal ...
Mauri, A, CONSONNI, VIVIANA, TODESCHINI, ROBERTO   +2 more
openaire   +2 more sources

Valency-Based Molecular Descriptors for Measuring the π-Electronic Energy of Lower Polycyclic Aromatic Hydrocarbons

Polycyclic aromatic compounds (Print), 2020
In this article, the efficiency of all the well-known valency-based molecular descriptors has been measured using certain comparative testing. Importantly, we use a computational technique for hexagonal systems to generate regression models to determine ...
Sakander Hayat, Suliman Khan, Asad Khan, Jia-bao Liu   +3 more
semanticscholar   +1 more source

A Novel Subshape Molecular Descriptor

Journal of Chemical Information and Computer Sciences, 2003
Molecules with similar shapes and features often have similar biological activity. Several computational approaches search chemical databases for new leads or templates based on overall molecular shape similarity. However, active molecules often present critical subshapes that are required for binding, which may be missed by comparing overall shape ...
Santosh, Putta, John, Eksterowicz, Christian, Lemmen, Robert, Stanton   +3 more
openaire   +2 more sources

Transplacental Transfer of Environmental Chemicals: Roles of Molecular Descriptors and Placental Transporters.

Environmental Science and Technology, 2020
Transplacental transfer of environmental chemicals results in direct risks to fetal development. Although numerous studies have investigated transplacental transfer efficiencies (TTEs) of environmental chemicals, the underlying mechanisms and influencing
Jing Li, Xiangfei Sun, Junfeng Xu, Hongli Tan, E. Zeng, Da Chen   +5 more
semanticscholar   +1 more source

Families of Molecular Descriptors

2020
Lorentz Jäntschi, Sorana D. Bolboacă
openaire   +2 more sources

Prediction of Soil Adsorption Coefficient in Pesticides Using Physicochemical Properties and Molecular Descriptors by Machine Learning Models

Environmental Toxicology and Chemistry, 2020
The soil adsorption coefficient (KOC) plays an important role in environmental risk assessment of pesticide registration. Based on this risk assessment, applied and registered pesticides can be allowed in the European Union.
Yoshiyuki Kobayashi, Takumi Uchida, Kenichi Yoshida   +2 more
semanticscholar   +1 more source