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Biodegradability predictor

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This bot uses the machine learning technique to analyse molecules’ chemical structure in order to predict their readiness for biodegradation. The model has been built upon 1056 dataset from QSAR Research Group and has been cross-validated (less than 30% missed positive labels, up to 87% accuracy).

The bot outputs either of the following labels:

  • [yes]: Biodegradable
  • [no]: Not biodegradable

Copy and paste the code to embed this bot on your site

<iframe style="max-width: 100% !important; border: none; height:380px" width="560" src="https://hailp.com/api/main/loadwidget/490/parent/csvbulk"></iframe>

TRY ME, FILL IN THE FIELDS BELOW

The next molecular descriptors are required as inputs when feeding the bot. More info is available in [1]:

  • SpMax_L: Leading eigenvalue from Laplace matrix
  • J_Dz_e: Balaban-like index from Barysz matrix weighted by Sanderson electronegativity
  • nHM: Number of heavy atoms
  • F01_N_N: Frequency of N-N at topological distance 1
  • F04_C_N: Frequency of C-N at topological distance 4
  • NssssC: Number of atoms of type ssssC
  • nCb_: Number of substituted benzene C(sp2)
  • C: Percentage of C atoms
  • nCp: Number of terminal primary C(sp3)
  • nO: Number of oxygen atoms
  • F03_C_N: Frequency of C-N at topological distance 3
  • SdssC: Sum of dssC E-states
  • HyWi_B_m: Hyper-Wiener-like index (log function) from Burden matrix weighted by mass
  • LOC: Lopping centric index
  • SM6_L: Spectral moment of order 6 from Laplace matrix
  • F03_C_O: Frequency of C – O at topological distance 3
  • Me: Mean atomic Sanderson electronegativity (scaled on Carbon atom)
  • Mi: Mean first ionization potential (scaled on Carbon atom)
  • nN_N: Number of N hydrazines
  • nArNO2: Number of nitro groups (aromatic)
  • nCRX3: Number of CRX3
  • SpPosA_B_p: Normalized spectral positive sum from Burden matrix weighted by polarizability
  • nCIR: Number of circuits
  • B01_C_Br: Presence/absence of C – Br at topological distance 1
  • B03_C_Cl: Presence/absence of C – Cl at topological distance 3
  • N_073: Ar2NH / Ar3N / Ar2N-Al / R..N..R
  • SpMax_A: Leading eigenvalue from adjacency matrix (Lovasz-Pelikan index)
  • Psi_i_1d: Intrinsic state pseudoconnectivity index – type 1d
  • B04_C_Br: Presence/absence of C – Br at topological distance 4
  • SdO: Sum of dO E-states
  • TI2_L: Second Mohar index from Laplace matrix
  • nCrt: Number of ring tertiary C(sp3)
  • C_026
  • F02_C-N: Frequency of C – N at topological distance 2
  • nHDon: Number of donor atoms for H-bonds (N and O)
  • SpMax_B_m: Leading eigenvalue from Burden matrix weighted by mass
  • Psi_i_A: Intrinsic state pseudoconnectivity index – type S average
  • nN: Number of Nitrogen atoms
  • SM6_B_m: Spectral moment of order 6 from Burden matrix weighted by mass
  • nArCOOR: Number of esters (aromatic)
  • nX: Number of halogen atoms

[1] Data source: Mansouri, K., Ringsted, T., Ballabio, D., Todeschini, R., Consonni, V. (2013). Quantitative Structure – Activity Relationship models for ready biodegradability of chemicals. Journal of Chemical Information and Modeling, 53, 867-878

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