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QSAR Molecular Activation Energy Data
Data Science and Analytics
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About
Exploration of the Quantitative Structure-Activity Relationship (QSAR) of molecules provides critical insights into chemical reactivity and composition. The data contains 30 molecular descriptors designed to measure structure and activity, enabling the accurate prediction of activation energy. These variables allow researchers to investigate how changes in molecular structure influence interactions with other molecules, supporting applications in drug design and chemical synthesis. The information facilitates the development of predictive models to understand the relationship between molecular composition and activation energy.
Columns
- SpMax_L: Maximum number of heavy atoms connected to a single heavy atom (Numeric).
- J_Dz(e): Number of electrons in the highest occupied molecular orbital (Numeric).
- nHM: Number of hydrogen bond acceptors (Numeric).
- F01[N-N]: Number of nitrogen-nitrogen single bonds (Numeric).
- F04[C-N]: Number of carbon-nitrogen single bonds (Numeric).
- NssssC: Number of atoms in the largest ring (Numeric).
- nCb-: Number of negative charge centers (Numeric).
- C%: Percentage of carbon atoms in the molecule (Numeric).
- nCp: Number of cyclic (ring) structures (Numeric).
- nO: Number of oxygen atoms (Numeric).
- F03[C-N]: Number of carbon-nitrogen double bonds (Numeric).
- SdssC: Number of atoms in the second largest ring (Numeric).
- HyWi_B(m): Number of hydrogen bond donors (Numeric).
- LOC: Number of lone electron pairs (Numeric).
- SM6_L: Sum of the squares of atomic van der Waals volumes (Numeric).
- F03[C-O]: Number of carbon-oxygen double bonds (Numeric).
- Me: Number of methyl groups (Numeric).
- Mi: Number of methylene groups (Numeric).
- nN-N: Number of nitrogen-nitrogen double bonds (Numeric).
- nArNO2: Number of nitro groups (Numeric).
- nCRX3: Number of rotatable bonds (Numeric).
- SpPosA_B(p): Sum of the positive atomic partial charges (Numeric).
- nCIR: Number of cyclic (ring) structures with three or more atoms (Numeric).
- B01[C-Br]: Number of carbon-bromine single bonds (Numeric).
- B03[C-Cl]: Number of carbon-chlorine single bonds (Numeric).
- N-073: Number of atoms in the third largest ring (Numeric).
- SpMax_A: Maximum number of heavy atoms connected to a single atom (Numeric).
- Psi_i_1d: Number of atoms in the smallest ring (Numeric).
- B04[C-Br]: Number of carbon-bromine double bonds (Numeric).
- SdO: Number of oxygen atoms in the second largest ring (Numeric).
- TI2_L: Sum of the squares of atomic polarizabilities (Numeric).
- nCrt: Number of rotatable bonds with three or more atoms (Numeric).
- C-026: Number of atoms in the fourth largest ring (Numeric).
- F02[C-N]: Number of carbon-nitrogen triple bonds (Numeric).
- nHDon: Number of hydrogen bond donors (Numeric).
- SpMax_B(m): Maximum number of heavy atoms connected to a single atom in the second largest ring (Numeric).
- Psi_i_A: Number of atoms in the largest ring (Numeric).
- nN: Number of nitrogen atoms (Numeric).
- SM6_B(m): Sum of the squares of atomic van der Waals volumes in the second largest ring (Numeric).
- nArCOOR: Number of ester groups (Numeric).
- nX: Number of atoms in the molecule (Numeric).
- Class: The class of the molecule (Numeric).
Distribution
The data is structured in a CSV format, with the sample file
test_rows.csv having a size of approximately 120.18 kB. The dataset contains 41 columns in total, covering 837 valid records based on column validation statistics. The distribution includes numeric values representing various molecular attributes and descriptors.Usage
- Activation Energy Prediction: Build predictive models to estimate the activation energy of chemical compounds.
- Drug Design: Apply insights regarding molecular reactivity and composition to pharmaceutical research.
- Structure-Activity Relationship Analysis: Explore QSAR to understand how molecular structures affect chemical interactions.
- Machine Learning Research: Utilise the descriptors for regression analysis, deep learning, or unsupervised learning tasks like hierarchical clustering.
- Exploratory Data Analysis: Identify correlations between molecular descriptors and activity to form hypotheses for chemical synthesis.
Coverage
The scope of the data is chemical and molecular, focusing on the structural properties of compounds. It does not contain specific geographic, demographic, or time-series constraints. The data allows for the analysis of patterns between molecules with known properties and those with unknown properties.
License
CC0 1.0 Universal (CC0 1.0) - Public Domain Dedication
Who Can Use It
- Chemists: For analysing molecular properties and reactivity.
- Data Scientists: For developing and testing machine learning algorithms on structured scientific data.
- Pharmaceutical Researchers: For drug discovery and design processes.
- Students and Academics: For educational purposes in chemistry and computational science.
Dataset Name Suggestions
- QSAR Molecular Activation Energy Data
- Chemical Compound Descriptors for Energy Prediction
- Molecular Structure-Activity Analysis Dataset
- Activation Energy Prediction Factors
Attributes
Original Data Source:QSAR Molecular Activation Energy Data
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