Results 111 to 120 of about 769 (146)

ProQSAR: A modular and reproducible framework for small-data QSAR modeling with fit-and-use models. [PDF]

J Cheminform
Phan TM, Phan TL, Van-Nguyen PC, Le LHS, To VT, Truong TN, Merkle D, Stadler PF.   +7 more
europepmc   +1 more source

A Review of Mechanistic Models for Predicting Adverse Effects in Sediment Toxicity Testing. [PDF]

Environ Toxicol Chem
Burgess RM, Kane Driscoll S, Bejarano AC, Davis CW, Hermens JLM, Redman AD, Jonker MTO.   +6 more
europepmc   +1 more source

Unifying p<i>K</i>_a and Protonation Prediction with Sequence-Based Deep Learning. [PDF]

J Chem Inf Model
Infante C, Lu J, Pan X, Xia S, Zhang Y.
europepmc   +1 more source

Oil Characterization, Molecular Modeling and Process Simulation in Petroleum Research and Industry, Opportunities, Challenges and Perspectives. [PDF]

Molecules
Vasilev S, Stratiev D, Shishkova I, Dinkov R, Yordanov D, Abdellatief TMM, Sotirov S, Sotirova E, Dimitrov A, Georgieva V, Pencheva T, Atanassov K, Nikolova R.   +12 more
europepmc   +1 more source

Scale-up of complex molecular reaction system by hybrid mechanistic modeling and deep transfer learning. [PDF]

Nat Commun
Chen Z, Xie Y, Xu C, Zhang L.
europepmc   +1 more source

Beyond physical properties—Application of Abraham descriptors and LFER analysis in agrochemical research

Bioorganic and Medicinal Chemistry, 2009
This paper provides an overview of the Abraham approach to the determination of molecular descriptors for agrochemicals, and their potential in defining bioavailability related property-profiles and processes. The prediction of Abraham descriptors from structure has been demonstrated using agrochemical products and a simple guide to bioavailability ...
Eric D Clarke
exaly   +3 more sources

Factors that influence tadpole narcosis. An LFER analysis

Journal of the Chemical Society, Perkin Transactions 2, 1995
Application of the new solvation equation to the results of Overton on tadpole narcosis yield the correlation given by eqn. (a), where Cnar is the narcotic concentration of solute in mol dm–3 and the log (1/Cnar)= 0.579 + 0.824R2– 0.334π2H– 2.871Σβ2o+ 3.097Vx(a) descriptors are R2 the solute excess molar refraction, π2H the solute dipolarity ...
Michael H. Abraham, Clara Rafols
openaire   +1 more source

Curve crossing analysis of LFER data in Michael addition reactions

Canadian Journal of Chemistry, 1992
Rate constants for the Michael addition of CN− in water, aqueous sulfolane, and DMSO, and MeO− in MeOH to eight mono- and disubstituted 1,1-diaryl-2,2-dinitroethylenes were measured. The ρ values are in the range 0.7 (CN−/H2O) –1.6 (MeO−/MeOH). For each of the four systems a correlation was found between log k and the 13C chemical shift of the carbon ...
Zeev Gross, Shmaryahu Hoz
openaire   +1 more source

QSAR by LFER model of cytotoxicity data of anti-HIV 5-phenyl-1-phenylamino-1H-imidazole derivatives using principal component factor analysis and genetic function approximation

Bioorganic and Medicinal Chemistry, 2005
Cytotoxicity data of anti-HIV 5-phenyl-1-phenylamino-1H-imidazole derivatives were subjected to quantitative structure-activity relationship (QSAR) study using linear free energy related (LFER) model of Hansch using electronic (Hammett sigma), hydrophobicity (pi) and steric (molar refractivity and STERIMOL L, B1, B2, B3 and B4) parameters of phenyl ...
Kunal Roy, J Thomas Leonard
exaly   +3 more sources

Peroxymonosulfate activated with waste battery-based Mn-Fe oxides for pollutant removal: Electron transfer mechanism, selective oxidation and LFER analysis

Chemical Engineering Journal, 2020
Abstract Mn2O3-Fe2O3 catalyst was fabricated from spent alkaline batteries and used for effective elimination of acetaminophen (APAP) by activating peroxymonosulfate (PMS). APAP removal at various initial pH, its degradation pathway and the stability of catalyst were investigated.
Weihua Tan, Wei Ren, Chanjuan Wang, Yuanrou Fan, Bin Deng, Heng Lin, Hui Zhang   +6 more
openaire   +1 more source