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It integrates in silico methods, or computer-based models, with in vivo, or animal, and in vitro, or cell-based, approaches to achieve a more efficient, reliable, and ethically responsible toxicity evaluation process. Key aspects of computational toxicology include the following: early safety prediction, mechanism-oriented modeling, integration ...
Graphic depicting the process of drug discovery. "Lead compounds and SAR" and "Structural Characterization of Protein-Ligand Complex" is data obtained as a result of computational chemistry methods. Drug discovery is a process that involves the use of computational, experimental, and clinical studies in order to design new therapeutics. [ 21 ]
Figure 1. Flow Chart of Virtual Screening [1]. Virtual screening (VS) is a computational technique used in drug discovery to search libraries of small molecules in order to identify those structures which are most likely to bind to a drug target, typically a protein receptor or enzyme.
AutoDock is one of the computational tools frequently used to model the interactions between proteins and ligands during the drug discovery process. Although the classically used algorithms to search for effective poses often assume the receptor proteins to be rigid while the ligand is moderately flexible, newer approaches are implementing ...
The DNA double helix structure is stabilized by hydrogen bonds formed between base pairs: adenine with thymine (A-T) and cytosine with guanine (C-G). Many structural bioinformatics studies have focused on understanding interactions between DNA and small molecules, which has been the target of several drug design studies.
The drug discovery process involves analyzing data, finding ways to improve current molecules, finding synthetic routes, and testing those molecules. [35] Computational chemistry helps with this process by giving predictions of which experiments would be best to do without conducting other experiments.
High-throughput screening (HTS) is a method for scientific discovery especially used in drug discovery and relevant to the fields of biology, materials science [1] and chemistry. [ 2 ] [ 3 ] Using robotics , data processing/control software, liquid handling devices, and sensitive detectors, high-throughput screening allows a researcher to ...
Computational Resources for Drug Discovery (CRDD) is an important module of the in silico module of Open Source for Drug Discovery (OSDD). [1] The CRDD web portal provides computer resources related to drug discovery , predicting inhibitors, and predicting the ADME-Tox properties of molecules on a single platform.