Learning medicinal chemistry absorption, distribution. Matched molecular pair analysis of activity and properties. Current topics in medicinal chemistry, volume 14 number 7. Matched molecular pairs mmps are widely used in medicinal chemistry to study changes in compound properties which. Evaluating the differences in cycloalkyl ether metabolism using the design parameter lipophilic metabolism efficiency lipmete and a matched molecular pairs analysis. Such pairs of compounds are known as matched molecular pairs mmp. This concept is widely applied in medicinal chemistry due.
Extracting medicinal chemistry knowledge by a secured matched. Using matched molecular series as a predictive tool to. Classification of matching molecular series on the basis of sar. A novel algorithm to identify, encode, and exploit. Matched molecular pairs as a medicinal chemistry tool. Journal of medicinal chemistry 20, 56 17, 69856990. The starting point for this method is the concept of a matched pair or more formally, a matched. Join editorial board book proposal become an executive guest editor thematic issue proposal. One way to sample chemical space is through matched pair analysis. Computer algorithms can process data in an unbiased way to yield design rules and suggest better molecules, cutting the number of design cycles. Matched molecular pair analysis mmpa is a method in cheminformatics that compares the. The first large scale analysis of in vitro absorption, distribution, metabolism, excretion, and toxicity admet data shared across multiple major pharma has been performed. Molecular matched pair mmp analysis has been used for more than 40 years within.
Recent applications, synthetic advances and matchedpair analyses. Using advanced matched molecular pair analysis mmpa, we combined data from three pharmaceutical companies and generated admet rules, avoiding the need to disclose the full chemical structures. He has years of experience in medicinal chemistry spread across oncology hormonal and kinase inhibitors, inflammation oa and ra, enzyme inhibitors, and gpcr targets, and diabetes obesity, gpcr, and enzyme inhibitors. For graphical sar analysis, the mmp concept has been further extended by.
To achieve this, we performed matched molecular pairs analysis mmpa on the stability data measured in mouse and human cytosol fractions. In 2012, he cofounded medchemica limited to use matched molecular pair analysis to accelerate medicinal chemistry. A multipharma med chem textbook based on a thorough ai study. Matched molecular pair analysis mmpa has proven to be a powerful tool to rationalize and predict many aspects of structureactivity relationships sars within a series of analogues. Matched molecular pairs as a medicinal chemistry tool journal of. Matched molecular pair analysis article in drug development research 738 december 2012 with 38 reads how we measure reads. A matched molecular pair analysis mmpa was used to study the classic medicinal chemistry transformation of a disubstituted benzene into a heterocyclic ring. Multiple parameter optimisation in drug discovery is difficult, but matched molecular pair analysis mmpa can help. Matched molecular pair analysis of activity and properties of glycogen phosphorylase inhibitors. Significance and the impact of experimental uncertainty.
However, in general, mmp analysis does not work well for predicting rgroups that. He has years of experience in medicinal chemistry spread across oncology. In medicinal chemistry, matched molecular pairs mmps have experienced. The term was first coined by kenny and sadowski in the book chemoinformatics in drug discovery. Algorithms to extract structure matched molecular pair analysis all combinations considered. A matched molecular pair analysis of in vitro human microsomal. A medicinal chemistry perspective on melting point. Matched molecular pair analysis mmpa is a method in cheminformatics that compares the properties of two molecules that differ only by a single chemical transformation, such as the substitution of a hydrogen atom by a chlorine one.
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