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Suppl Material- Pharmacokinetics of some newly synthesized 1, 5- benzothiazepine scaffolds: A molecular docking and molecular dynamics simulation approach

Name: Suppl Material- Pharmacokinetics of some newly synthesized 1, 5- benzothiazepine scaffolds: A molecular docking and molecular dynamics simulation approach
Creator: Dr Keshav Lalit Ameta
Published: 2021-08-04T00:00:00+08:00

Zenodo2021-08-04 更新2026-04-07 收录

药物分子模拟

药代动力学预测

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https://zenodo.org/record/5158270 数据链接链接失效反馈

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It is suppl material, table and figures for publications

应用场景：

提供机构：

Dr Keshav Lalit Ameta

创建时间：

2021-08-04

配体结合自由能计算

药物分子模拟

The prediction of protein–ligand binding affinities using free energy perturbation (FEP) is becoming increasingly routine in structure-based drug discovery. Most FEP packages use molecular dynamics (M

NIAID Data Ecosystem120

Utility of preclinical species for uncertainty assessment and correction of prediction of human volume of distribution using the Rodgers-Lukacova model

药代动力学预测

临床前研究

Prediction of rat, dog, monkey, and human volume of distribution (VDss) by Rodgers-Lukacova model was evaluated using a data set of more than 100 compounds.The prediction accuracy was best for humans

Figshare2022-10-12 更新50

quinolones

药物分子模拟

计算化学

Archive of quinolones containing sub-folders named after each compound and its net charge. Every compound's folder contains a total of 20 files distributed into three sub-directories reporting QM (QM/

Figshare2022-03-24 更新20

MOESM1 of Using water–solvent systems to estimate in vivo blood–tissue partition coefficients

药代动力学预测

血脑屏障渗透性

Additional file 1. Measured and predicted Log BB values for 20 organic compounds.

Figshare2017-02-21 更新70

Applying Linear and Non-Linear Methods for Parallel Prediction of Volume of Distribution and Fraction of Unbound Drug

药代动力学预测

计算机辅助药物设计

Volume of distribution and fraction unbound are two key parameters in pharmacokinetics. The fraction unbound describes the portion of free drug in plasma that may extravasate, while volume of distribu

NIAID Data Ecosystem20

Suppl Material- Pharmacokinetics of some newly synthesized 1, 5- benzothiazepine scaffolds: A molecular docking and molecular dynamics simulation approach

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