maccs-fingerprint

There are 0 repository under maccs-fingerprint topic.

Amirreza-Mousavi / Aspartate_Racemase_Ligands_Simlarity_Score
An R script that uses MACCS166 chemical fingerprint and calculates Jaccard Index/Tanimoto Coefficient for a list of Aspartate Racemase Ligands
chemoinformatics maccs-fingerprint jaccard-index tanimoto-coefficient aspartate-racemase ligand dti-prediction dti r
Language:R 1
Amirreza-Mousavi / Aspartate_Racemase_Ligands_Bioactivity_Prediction
This scripts tries to predict the bioactivity of 131 compounds related to Aspartate Racemase enzyme with the aid of decision trees and SVM
svm support-vector-machines svm-model aspartate-racemase ligand dti dti-prediction chembl bioactivity chemoinformatics decision-trees maccs-fingerprint smiles
Language:R 0
kuulia / BESPE-MACCS
A proof-of-concept type demo of the Binary Encoded SMARTS Pattern Enumeration + Molecular aCCess System molecular descriptor developed as part of Bachelor's Thesis: "Molecular descriptor engineering for machine learning predictions in atmospheric science." Includes a toy data set for demonstrative purposes.
cheminformatics krr machine-learning molecular-descriptor molecular-descriptors python supervised-learning thesis-project vapour-pressure maccs maccs-fingerprint
Language:Python

Amirreza-Mousavi / Aspartate_Racemase_Ligands_Simlarity_Score