What is the purpose of using the Butina algorithm in the context of molecular library design?

Question

BlackTom AI · Accepted Answer

The question asks: What is the purpose of using the Butina algorithm in the context of molecular library design?
First, note that the provided data includes an answer statement but does not present any answer options to evaluate against.
Nevertheless, we can reason about the Butina algorithm's purpose in this domain. The Butina algorithm is used to partition a set of molecules into clusters based on a similarity cutoff derived from molecular fingerprints. Its primary goal is to create diverse libraries by identifying representative cluster centers (centroids) and removing or limiting highly similar members within a cluster. This approach helps ensure that the resulting library covers chemical space more broadly rather than being dominated by many very similar compounds.
Given the commonly accepted description, the provided statement—'The Butina algorithm helps create diversity sets by removing highly similar molecules and retaining unique cluster "centroids"'—aligns with the algorithm’s objective of promoting diversity in a library by selecting representative, less-redundant compounds and de-emphasizing or excluding near-duplicates.
Since there are no alternative options listed to critique, we cannot compare other statements for accuracy here. In general, incorrect options would typically misstate the algorithm as optimizing for maximizing internal similarity, selecting random samples without regard to similarity, or clustering based on physical properties unrelated to fingerprints, all of which would contradict the algorithm’s design to reduce redundancy and improve diversity.
In summary, when used in library design, Butina serves to partition molecules by similarity, retain cluster centroids as diverse representatives, and reduce redundancy by removing or down-weighting highly similar members, thereby creating a more diverse chemical space coverage.

2254 BIOSC 1544 SEC1000 Quiz #11: Cheminformatics #2

What is the purpose of using the Butina algorithm in the context of molecular library design?

View Explanation

Log in for full answers

Similar Questions

In a consumer society, many adults channel creativity into buying things

Economic stress and unpredictable times have resulted in a booming industry for self-help products

People born without creativity never can develop it

A product has a selling price of $20, a contribution margin ratio of 40% and fixed cost of $120,000. To make a profit of $30,000. The number of units that must be sold is: Type the number without $ and a comma. Eg: 20000

Which of the following statement regarding cost is correct:

Under the assumptions used in cost-volume-profit analysis, as the activity increases:

The CVP and break-even analysis are supported by a range of important assumptions. Which of the following is not an assumption of the CVP:

The break-even point is that at which:

More Practical Tools for Students Powered by AI Study Helper

Homework AI Solver

Stylized AI Paper Writer

Plagiarism Checker Assistant

Citation AI Academic Writing Tool

In-Class Translation Assistant

AI Note Generator

AI Quiz Answers

Past Exam Questions from University Test Bank

Smart Practice Assistant

Adaptive Practice

Making Your Study Simpler