Questions tagged [qsar]

Quantitative structure–activity relationship (QSAR) is a regression technique to predict the properties, activity, and reactivity of unknown molecules based on molecules where these are known.

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Source for Hammett Parameters useable in QSAR model training?

I tried to create a QSAR (Quantitative Structure Activity Relationship) model for my thesis that tries to predict the melting points of certain ZIFs (Zeolitic Imidazolate Frameworks) based on relative ...
J.Doe's user avatar
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10 votes
1 answer

Is it possible to calculate the pka value of different H atoms on one molecule?

I like to calculate pka values for two different H atoms in one molecule. Is it possible to do so with computational methods? I have gaussian and orca as software to use. I searched in the internet ...
Andrea's user avatar
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10 votes
2 answers

Getting interpretable chemical information from hashed molecular fingerprints

I have been using molecular fingerprints like ECFP (extended connectivity fingerprint), APFP (atom-pair fingerprint) etc. in my research to predict spectral properties of organic molecules with ...
S R Maiti's user avatar
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6 votes
1 answer

How to improve my cross-validation R2_score?

I built a prediction model with fingerprints from 300 molecules and got an R2 of 0.9 However when I go to perform a cross-validation I get a very low R2. How can I improve this result? I'm using ...
vorsamaqoy's user avatar
11 votes
2 answers

How to input 3D coordinates from xyz file and connectivity from SMILES in rdkit?

I am working on a QSAR project where the 3D structural descriptors are an input to a machine learning model. I am generating the descriptors using the python Mordred API (which uses rdkit). ...
S R Maiti's user avatar
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13 votes
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How are structure descriptors used in regression or machine learning?

I am currently working on prediction of UV-vis spectra from structure of molecules. I have read multiple papers where structure descriptors were used as inputs for machine learning to find various ...
S R Maiti's user avatar
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7 votes
1 answer

Software to generate compound library

I'm trying to perform a QSPR research and for it I need to generate a library of compounds. Now I'm using a plugin for MarvinSkectch for enumerating Markush structures but it doesn't work properly (...
Roman's user avatar
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19 votes
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Computational tool for identification of activity cliff

Activity cliffs are defined as pairs of similar compounds with substantial differences in activity (Molecular Diversity, 19, 1021–1035 (2015)). Are there computational tools for the identification of ...
BND's user avatar
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