The first objective of Lab 4 is to use structure activity relationships to predict the properties of an acid and the potency of hallucinogenic compounds. The overall goal of the laboratory is to examine quantitative structure activity relationships (QSAR) in a system that is either chemical or biochemical. The lab is divided into two parts; predicting the acidity of an organic acid, and predicting the hallucinogenicity of derivatives of mescaline. The materials of this lab for both part 1 and part 2 are small training sets, which are groups of similar chemicals with known biological activity, a computer to graph the data that is recorded in the tables, the internet resource MiLogP to generate LogP data, and computational programs that will
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Quantitative structure activity relationship is a scientific approach that is designed to discover the relationships that exists between chemical structures, or structurally related properties, and biological activity of known and studied compounds. Using quantitative structure activity relationships allows for the activity or toxicity of compounds to be predicted. Quantitative structure activity relationships are important to study because being able to predict, model, and analyze chemicals, and chemical compounds are important. One application of quantitative structure activity relationships is to examine the activity and toxicity that new drugs, that people take, have. The metabolism of the new drugs can also be predicted. QSAR also aids in providing a large amount of experimental data during pharmacological screenings. QSAR even helps the pharmacists to design new drugs. Molecular Electrostatic Potential, LogP, and LUMO Energy are also being explored during this lab. Molecular Electrostatic Potential allows for scientists and chemists to calculate the atomic charges of large molecules. LogP is also known as the partition coefficient which is the ratio of concentrations of a compound in a mixture during two phases at equilibrium. LogP can be used to find distributions of chemical compounds in drugs, and how well those drugs can reach and affect their intended targets. Lastly,
Quantitative structure activity relationship is a scientific approach that is designed to discover the relationships that exists between chemical structures, or structurally related properties, and biological activity of known and studied compounds. Using quantitative structure activity relationships allows for the activity or toxicity of compounds to be predicted. Quantitative structure activity relationships are important to study because being able to predict, model, and analyze chemicals, and chemical compounds are important. One application of quantitative structure activity relationships is to examine the activity and toxicity that new drugs, that people take, have. The metabolism of the new drugs can also be predicted. QSAR also aids in providing a large amount of experimental data during pharmacological screenings. QSAR even helps the pharmacists to design new drugs. Molecular Electrostatic Potential, LogP, and LUMO Energy are also being explored during this lab. Molecular Electrostatic Potential allows for scientists and chemists to calculate the atomic charges of large molecules. LogP is also known as the partition coefficient which is the ratio of concentrations of a compound in a mixture during two phases at equilibrium. LogP can be used to find distributions of chemical compounds in drugs, and how well those drugs can reach and affect their intended targets. Lastly,