作者: heartburn 時(shí)間: 2025-3-21 22:03 作者: paltry 時(shí)間: 2025-3-22 01:16
Lecture Notes in Computer ScienceThis chapter lists some of the software and tools that are used in computational toxicology, as presented in this volume.作者: 內(nèi)閣 時(shí)間: 2025-3-22 06:20 作者: 專橫 時(shí)間: 2025-3-22 12:35
Tools and TechniquesThis chapter lists some of the software and tools that are used in computational toxicology, as presented in this volume.作者: 完全 時(shí)間: 2025-3-22 14:42 作者: 完全 時(shí)間: 2025-3-22 17:21
Methods in Molecular Biologyhttp://image.papertrans.cn/c/image/233202.jpg作者: 尾隨 時(shí)間: 2025-3-22 22:55 作者: 易發(fā)怒 時(shí)間: 2025-3-23 01:44
Lecture Notes in Computer Scienceodels describe the release, transportation, and transformation of chemicals from sources of emission throughout the general environment. Exposure models integrate the microenvironmental concentrations with the amount of time an individual spends in these microenvironments to estimate the intensity, 作者: 誹謗 時(shí)間: 2025-3-23 08:48
https://doi.org/10.1007/978-3-030-00126-1hods have provided support in terms of databases, data mining of large genomes, network analysis, systems biology on the bioinformatics front and structure–activity relationship, similarity analysis, docking, and pharmacophore methods for lead design and optimization. This review highlights some of 作者: nitroglycerin 時(shí)間: 2025-3-23 12:46 作者: Isometric 時(shí)間: 2025-3-23 14:12
https://doi.org/10.1007/978-981-19-3022-5e of . molecular level information that augments, enriches, and complements in vitro and in vivo efforts. From a molecular biophysical ansatz, we describe how 3D molecular modeling methods used to numerically evaluate the classical pair-wise potential at the chemical/biological interface can inform 作者: 神圣將軍 時(shí)間: 2025-3-23 22:00
https://doi.org/10.1007/978-981-19-3022-5ciences. Several resources including research publications, text books, and articles are available on chemical structure representation. Chemical substances that have same molecular formula but several structural formulae, conformations, and skeleton framework/scaffold/functional groups of the molec作者: 人類的發(fā)源 時(shí)間: 2025-3-24 00:48
https://doi.org/10.1007/978-981-19-3022-5nd the biological macromolecules that consume and produce them is key to gaining a wider understanding in a systemic context. Chemical property databases collect information on the biological effects and physicochemical properties of chemical entities. Accessing and using such databases is key to un作者: Seizure 時(shí)間: 2025-3-24 05:27 作者: 迫擊炮 時(shí)間: 2025-3-24 07:10
Studies on Urban Vehicular Ad-hoc Networksy computing the interaction forces acting on each atom and then propagating the velocities and positions of the atoms by numerical integration of Newton’s equations of motion. In this review, we present an overview of how the MD simulation can be conducted to address computational toxicity problems.作者: Tremor 時(shí)間: 2025-3-24 12:50
Lester Mandelker,Peter Vajdovichidelines for patients. Pharmacokinetics describes the time course of drug concentrations and is a driver for the time course of drug effects. In this chapter pharmacokinetics is described from a mathematical modeling perspective as applied to clinical toxicology. The pharmacokinetics of drugs are de作者: biopsy 時(shí)間: 2025-3-24 16:30 作者: 陳腐思想 時(shí)間: 2025-3-24 22:08
Oxidative Stress and Calcium Metabolism,he high potential of discarding inappropriate molecules during an early stage of drug development itself with consequent saving of vital resources and valuable time. The ultimate goal of the in silico models of absorption, distribution, metabolism, and excretion (ADME) properties is the accurate pre作者: Infant 時(shí)間: 2025-3-25 02:09 作者: 克制 時(shí)間: 2025-3-25 05:27 作者: Peculate 時(shí)間: 2025-3-25 10:20 作者: 橢圓 時(shí)間: 2025-3-25 14:45
Book 2013 and pharmacology. These computational tools hold tremendous promise for advancing science, from streamlining drug efficacy and safety testing, to increasing the efficiency and effectiveness of risk assessment for environmental chemicals. .Computational Toxicology. provides biomedical and quantitati作者: 遠(yuǎn)足 時(shí)間: 2025-3-25 15:57
https://doi.org/10.1007/978-981-19-3022-5s, petrochemicals, and polymers. This chapter discusses both traditional and current state of art representation of chemical structures and their applications in chemical information management, bioactivity- and toxicity-based predictive studies.作者: 我不怕犧牲 時(shí)間: 2025-3-25 21:08 作者: Bother 時(shí)間: 2025-3-26 02:21
Accessing and Using Chemical Property Databasesderstanding the chemistry of toxic molecules. In this chapter, we present methods to search, understand, download, and manipulate the wealth of information available in public chemical property databases, with particular focus on the database of Chemical Entities of Biological Interest (ChEBI).作者: Chronological 時(shí)間: 2025-3-26 07:06
Molecular Dynamics The study cases will cover a standard MD simulation performed to investigate the overall flexibility of a cytochrome P450 (CYP) enzyme and a set of more advanced MD simulations to examine the barrier to ion conduction in a human α7 nicotinic acetylcholine receptor (nAChR).作者: Cuisine 時(shí)間: 2025-3-26 10:00
1064-3745 ation advice from the experts.Includes supplementary materia.Rapid advances in computer science, biology, chemistry, and other disciplines are enabling powerful new computational tools and models for toxicology and pharmacology. These computational tools hold tremendous promise for advancing science作者: Neutral-Spine 時(shí)間: 2025-3-26 15:42 作者: Blood-Clot 時(shí)間: 2025-3-26 17:31
https://doi.org/10.1007/978-3-030-00126-1insights into the use of free energy perturbation methods for efficiently computing binding energy. These in silico methods are complementary and can be easily integrated into the traditional in vitro and in vivo methods to test pharmacological hypothesis.作者: 古老 時(shí)間: 2025-3-26 22:08 作者: 無政府主義者 時(shí)間: 2025-3-27 03:44
Lester Mandelker,Peter Vajdovichion of drugs in overdose provides a basis for understanding the time course of effects of drugs in overdose. Relevant clinical toxicology examples are provided to explain various pharmacokinetic principles. Throughout this chapter we have taken a pragmatic approach to understanding and interpreting the time course of drug effects.作者: miniature 時(shí)間: 2025-3-27 09:13 作者: 臭名昭著 時(shí)間: 2025-3-27 11:37 作者: Oratory 時(shí)間: 2025-3-27 15:00
Role of Computational Methods in Pharmaceutical Sciencesinsights into the use of free energy perturbation methods for efficiently computing binding energy. These in silico methods are complementary and can be easily integrated into the traditional in vitro and in vivo methods to test pharmacological hypothesis.作者: ANTI 時(shí)間: 2025-3-27 19:01
Prediction of Physicochemical Propertiescalculation of each of these properties from quantitative structure–property relationships (QSPRs) and from available software is discussed in detail, and recommendations made. Finally, detailed consideration is given of guidelines for the development of QSPRs and QSARs.作者: JUST 時(shí)間: 2025-3-27 21:56 作者: 猜忌 時(shí)間: 2025-3-28 05:30
Prediction of Pharmacokinetic Parametersmodels developed for successful prediction of the ADME parameters like oral absorption, bioavailability, plasma protein binding, tissue distribution, clearance, half-life, etc. have been briefly described in this chapter.作者: macabre 時(shí)間: 2025-3-28 09:18 作者: PATRI 時(shí)間: 2025-3-28 11:11
Studies on Urban Vehicular Ad-hoc Networks The study cases will cover a standard MD simulation performed to investigate the overall flexibility of a cytochrome P450 (CYP) enzyme and a set of more advanced MD simulations to examine the barrier to ion conduction in a human α7 nicotinic acetylcholine receptor (nAChR).作者: Processes 時(shí)間: 2025-3-28 16:54 作者: 語源學(xué) 時(shí)間: 2025-3-28 22:10 作者: 連鎖 時(shí)間: 2025-3-28 23:09 作者: 誰在削木頭 時(shí)間: 2025-3-29 04:40
Informing Mechanistic Toxicology with Computational Molecular Modelselevant toxicokinetic, metabolic, and molecular toxicological endpoints, thereby accelerating the computational toxicology-driven basis of modern risk assessment while providing a starting point for rational sustainable molecular design.作者: Allege 時(shí)間: 2025-3-29 10:28 作者: 不能平靜 時(shí)間: 2025-3-29 11:43
Modeling of Absorptionetics (PBPK). Pharmacodynamic (PD) models for therapeutic and adverse effects are also often linked to the absorption and PK simulations, providing PK/PD or PBPK/PD capabilities in a single package. These programs simulate the interactions among a variety of factors including the physicochemical pro作者: tackle 時(shí)間: 2025-3-29 16:02
Ligand- and Structure-Based Pregnane X Receptor Modelstter success has been achieved with ligand-based modeling methods including quantitative structure–activity relationship (QSAR) analysis, pharmacophore modeling and machine learning that use appropriate descriptors to account for the diversity of the ligand classes that bind to PXR. These combined c作者: 粘土 時(shí)間: 2025-3-29 23:48
Lecture Notes in Computer Sciencef inhaled gases and particulates [computational fluid dynamics (CFD) models], to describe the normal and xenobiotic-perturbed behaviors of signaling pathways, and to analyze the growth kinetics of preneoplastic lesions and predict tumor incidence (clonal growth models).作者: 種類 時(shí)間: 2025-3-30 03:15 作者: Facet-Joints 時(shí)間: 2025-3-30 04:20 作者: interior 時(shí)間: 2025-3-30 10:38
Lester Mandelker,Peter Vajdovichetics (PBPK). Pharmacodynamic (PD) models for therapeutic and adverse effects are also often linked to the absorption and PK simulations, providing PK/PD or PBPK/PD capabilities in a single package. These programs simulate the interactions among a variety of factors including the physicochemical pro作者: 財(cái)主 時(shí)間: 2025-3-30 15:00
Botros Rizk,Marwa Badr,Christina Talericotter success has been achieved with ligand-based modeling methods including quantitative structure–activity relationship (QSAR) analysis, pharmacophore modeling and machine learning that use appropriate descriptors to account for the diversity of the ligand classes that bind to PXR. These combined c作者: 裹住 時(shí)間: 2025-3-30 16:43
What is Computational Toxicology?ematical and computer-based models to better understand and predict adverse health effects caused by chemicals, such as environmental pollutants and pharmaceuticals. Encompassing medicine, biology, biochemistry, chemistry, mathematics, computer science, engineering, and other fields, computational t作者: 吵鬧 時(shí)間: 2025-3-30 21:18
Computational Toxicology: Application in Environmental Chemicalsodels describe the release, transportation, and transformation of chemicals from sources of emission throughout the general environment. Exposure models integrate the microenvironmental concentrations with the amount of time an individual spends in these microenvironments to estimate the intensity, 作者: 嚙齒動(dòng)物 時(shí)間: 2025-3-31 02:18
Role of Computational Methods in Pharmaceutical Scienceshods have provided support in terms of databases, data mining of large genomes, network analysis, systems biology on the bioinformatics front and structure–activity relationship, similarity analysis, docking, and pharmacophore methods for lead design and optimization. This review highlights some of 作者: expdient 時(shí)間: 2025-3-31 07:11 作者: climax 時(shí)間: 2025-3-31 12:04
