Results 81 to 90 of about 3,379 (242)

Predicting purification process fit of monoclonal antibodies using machine learning

mAbs
In early-stage development of therapeutic monoclonal antibodies, assessment of the viability and ease of their purification typically requires extensive experimentation.
Andrew Maier, Minjeong Cha, Sean Burgess, Amy Wang, Carlos Cuellar, Soo Kim, Neeraja Sundar Rajan, Josephine Neyyan, Rituparna Sengupta, Kelly O’Connor, Nicole Ott, Ambrose Williams   +11 more
doaj   +1 more source

Quantitative structure-properties relationship and molecular design of some anti-wear lubricant additives

South African Journal of Chemical Engineering, 2020
In-silico QSPR and MD simulation methods were adopted to effectively design new lubricant anti-wear additive compounds as an alternative to zinc dialkyl dithiophosphate (ZDDP) which was reported to contribute to environmental pollution.
Usman Abdulfatai, Adamu Uzairu, Sani Uba, Gideon Adamu Shallangwa   +3 more
doaj   +1 more source

Theoretical study on the structural effect of some organic compounds as corrosion nhibitors on mild steel in acid media

Bulletin of the Chemical Society of Ethiopia, 2009
A quantitative structure property relationship (QSPR) analysis of some organic compounds (imines or Schiff bases) is studied. The corrosion inhibition efficiencies of these imines have been studied by using AM1 (Austin model 1) Hamiltonian SCF-MO method ...
Iran Sheikhshoaie, Hossein Nezamabadipour   +1 more
doaj  

Combined machine learning approaches to predict the thermal conductivity of liquid mixtures

Science and Technology for Energy Transition
The application of Machine Learning (ML)-based techniques was explored to create a fully predictive framework for estimating the thermal conductivity of multi-component mixtures containing hydrocarbons and oxygenated compounds.
Le Trung T., Nieto-Draghi Carlos, Lachet Véronique, Sofos Filippos D., Karakasidis Theodoros E., Creton Benoit   +5 more
doaj   +1 more source

Application of PAMPA technique and QSPR analysis in the evaluation of gastrointestinal absorption and design of new biologically active compounds [PDF]

, 2018
PAMPA (Parallel Artificial Membrane Permeability Assay) je brza i jednostavna in vitro tehnika za procenu gastrointestinalne apsorpcije. Zasniva se na pasivnoj difuziji ispitivanih supstanci kroz veštačku membranu koja simulira gastrointestinalni trakt.
Nikolić, Katarina, Dobričić, Vladimir, Tubić, Biljana, Brborić, Jasmina, Čudina, Olivera, Savić, Jelena, Marković, Bojan   +6 more
core  

Predicting binding affinities of diverse pharmaceutical chemicals to human serum plasma proteins using QSPR modelling approaches

, 2016
The prediction of the plasma protein binding (PPB) affinity of chemicals is of paramount significance in the drug development process. In this study, ensemble machine learning-based QSPR models have been established for a four-category classification and
K. P. Singh (1403023), S. Gupta (756659), N. Basant (756660)   +2 more
core   +1 more source

Inverse QSPR/QSAR Analysis for Chemical Structure Generation (from y to x)

, 2016
Retrieving descriptor information (x information) from a value of an objective variable (y) is a fundamental problem in inverse quantitative structure–property relationship (inverse-QSPR) analysis but challenging because of the complexity of the preimage
Hiromasa Kaneko (1403341), Kimito Funatsu (1403344), Tomoyuki Miyao (1403347)   +2 more
core   +1 more source

QSPRpred: a Flexible Open-Source Quantitative Structure-Property Relationship Modelling Tool

Journal of Cheminformatics
Building reliable and robust quantitative structure–property relationship (QSPR) models is a challenging task. First, the experimental data needs to be obtained, analyzed and curated.
Helle W. van den Maagdenberg, Martin Šícho, David Alencar Araripe, Sohvi Luukkonen, Linde Schoenmaker, Michiel Jespers, Olivier J. M. Béquignon, Marina Gorostiola González, Remco L. van den Broek, Andrius Bernatavicius, J. G. Coen van Hasselt, Piet. H. van der Graaf, Gerard J. P. van Westen   +12 more
doaj   +1 more source

Modeling of the Acute Toxicity of Benzene Derivatives by Complementary QSAR Methods

, 2013
A data set containing acute toxicity values (96-h LC50) of 69 substituted benzenes for fathead minnow (Pimephales promelas) was investigated with two Quantitative Structure- Activity Relationship (QSAR) models, either using or not using molecular ...
Duce, Celia, Solaro, Roberto, Héberger, Károly, Bertinetto, Carlo   +3 more
core  

Adaptive matrix metrics for molecular descriptor assessment in QSPR classification [PDF]

, 2010
QSPR methods represent a useful approach in the drug discovery process, since they allow to predict in advance biological or physicochemical properties of a candidate drug.
Strickert, Marc, GE Vazquez, Vazquez, Gustavo Esteban, Axel J Soto, Marc Strickert, Soto, Axel Juan   +5 more
core   +1 more source