Quantitative relationships for the prediction of the vapor pressure of some hydrocarbons from the van der Waals molecular surface [PDF]
Journal of the Serbian Chemical Society, 2015 A quantitative structure - property relationship (QSPR) modeling of vapor pressure at 298.15 K, expressed as log (VP / Pa) was performed for a series of 84 hydrocarbons (63 alkanes and 21 cycloalkanes) using the van der Waals (vdW) surface area,
Olariu Tudor +5 more
doaj +1 more source
Functional Group Pair Distance based Descriptor for Isomerization in Porous Molecular Framework Materials [PDF]
, 2022 Molecular Framework Materials (MFMs), including Metal Organic Frameworks (MOFs), Covalent Organic Frameworks (COFs) and their discrete equivalents, Metal Organic Polyhedra (MOPs) and Porous Organic Cages (POCs) are porous materials, composed of molecular
Yusuf, Hafidh +3 more
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Estimation of plasma protein binding of selected antipsychotics using computed molecular properties [PDF]
Archives of Biological Sciences, 2017 The plasma protein binding (PPB) data of twelve antipsychotics (aripiprazole, clozapine, olanzapine, quetiapine, risperidone, sertindole, ziprasidone, chlorpromazine, flupentixol, fluphenazine, haloperidol, zuclopenthixol) were estimated using computed ...
Berić Jelena D. +4 more
doaj +1 more source
Toxics, 2023 Oral reference dose (RfD) is a key parameter for deriving the human health ambient water quality criteria (AWQC) for non-carcinogenic substances. In this study, a non-experimental approach was used to calculate the RfD values, which explore the potential
Shu-Hui Men +6 more
doaj +1 more source
Positivity of Continuous-Time Descriptor Systems With Time Delays [PDF]
, 2014 This technical note is concerned with positivity characteristic of continuous-time descriptor systems with time delays. First, a set of necessary and sufficient conditions is presented to check the property.
Yan, Xinggang +3 more
core +1 more source
Bounded real lemmas for positive descriptor systems [PDF]
, 2015 A well known result in the theory of linear positive systems is the existence of positive definite diagonal matrix (PDDM) solutions to some well known linear matrix inequalities (LMIs).
Yan, Xinggang +3 more
core +1 more source
Molecular Vibration-Activity Relationship in the Agonism of Adenosine Receptors [PDF]
Genomics & Informatics, 2013 The molecular vibration-activity relationship in the receptor-ligand interaction of adenosine receptors was investigated by structure similarity, molecular vibration, and hierarchical clustering in a dataset of 46 ligands of adenosine receptors.
Hyun Keun Chee, S. June Oh
doaj +1 more source
Small Molecular Drug Screening Based on Clinical Therapeutic Effect
Molecules, 2022 Virtual screening can significantly save experimental time and costs for early drug discovery. Drug multi-classification can speed up virtual screening and quickly predict the most likely class for a drug.
Cai Zhong +4 more
doaj +1 more source
Custom ML Module of AIDrugApp for Molecular Identification, Descriptor Calculation, and Building ML/DL QSAR Models [PDF]
, 2021 Computer-aided drug design (CADD) techniques continue to struggle to provide a useful advance in the area of drug development due to the difficulties in an efficient exploration of the vast drug-like chemical space to uncover new chemical compounds with ...
Divya, Karade
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Learning Intermolecular Electronic Coupling from a Molecular-Orbital-Pair-based Descriptor [PDF]
, 2023 In this work, we proposed a graphic molecular-orbital-pair-based descriptor to predict intermolecular electronic couplings (ECs). We transform the numeric grid points data of the molecular orbitals (MOs) involved in the charge or energy transfer ...
Jingheng, Deng, Shuming, Bai
core +2 more sources