نتایج جستجو برای: molecular property
تعداد نتایج: 786783 فیلتر نتایج به سال:
UNLABELLED BACKGROUND In this work, we analyzed and compared the distribution profiles of a wide variety of molecular properties for three compound classes: drug-like compounds in MDL Drug Data Report (MDDR), non-drug-like compounds in Available Chemical Directory (ACD), and natural compounds in Traditional Chinese Medicine Compound Database (TCMCD). RESULTS The comparison of the property ...
A chemical language model for molecular property prediction: it outperforms prior art, is validated on a large, proprietary toxicity dataset, reveals cytotoxic motifs through attention & uses two uncertainty techniques to improve reliability.
Background: Epstein–Barr virus (EBV) is a universal herpes virus which can cause a life-long and largely asymptomatic infection in the human population. However, the exact pathogenesis of the EBV infection is not well known.Objective: A comprehensive bioinformatics prediction was carried out for investigating the molecular properties of the BGLF2 and to a...
Objectives: Herbal medicine is known as a valid alternative treatment. Salvia Reuterana, which has been used in the Iranian traditional medicine, is mostly distributed in the central highlands of Iran. Salvia Reuterana is a medicinal herb with various therapeutic usages. The aim of the present review is to take account of pharmacological properties of Salvia Reuterana. Materials and Methods: Th...
the fact that the properties of a molecule are tightly connected to its structural characteristics is one of the fundamental concepts in chemistry. in this connection, graph theory has been successfully applied in developing some relationships between topological indices and some thermodynamic properties. so , a novel method for computing the new descriptors to construct a quantitative rela...
Molecular response properties for ground and excited states and for transitions between these states are defined by solving the time-dependent Schrödinger equation for a molecular system in a field of a time-periodic perturbation. In equation of motion coupled cluster (EOM-CC) theory, molecular response properties are commonly obtained by replacing, in configuration interaction (CI) molecular r...
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