Swissadme Tools

Configuration File: swissadme_tools.json Tool Type: Local Tools Count: 2

This page contains all tools defined in the swissadme_tools.json configuration file.

Available Tools

SwissADME_calculate_adme (Type: SwissADMETool)

Compute ADMET properties, drug-likeness, and medicinal chemistry friendliness of a small molecule…

SwissADME_calculate_adme tool specification

Tool Information:

  • Name: SwissADME_calculate_adme

  • Type: SwissADMETool

  • Description: Compute ADMET properties, drug-likeness, and medicinal chemistry friendliness of a small molecule from its SMILES string using SwissADME. Returns 49 properties across 6 categories: physicochemical properties (MW, TPSA, rotatable bonds, H-bond donors/acceptors), lipophilicity (iLOGP, XLOGP3, WLOGP, MLOGP, consensus LogP), water solubility (ESOL, Ali, Silicos-IT with log S, mg/ml, mol/l, and class), pharmacokinetics (GI absorption, BBB permeation, Pgp substrate, CYP1A2/2C19/2C9/2D6/3A4 inhibition, skin permeation), drug-likeness (Lipinski, Ghose, Veber, Egan, Muegge rule violations, bioavailability score), and medicinal chemistry (PAINS alerts, Brenk alerts, leadlikeness, synthetic accessibility). Computation takes 5-15 seconds.

Parameters:

  • operation (string) (required) Operation type

  • smiles (string) (required) SMILES string of the molecule to analyze. Must be a valid small molecule SMILES. Examples: CC(=O)Oc1ccccc1C(=O)O (aspirin), CC(C)Cc1ccc(cc1)C(C)C(=O)O (ibuprofen), c1ccc2[nH]c(-c3ccncc3)cc2c1 (omeprazole core)

  • molecule_name ([‘string’, ‘null’]) (optional) Optional name for the molecule. If not provided, SwissADME assigns ‘Molecule 1’.

Example Usage:

query = {
    "name": "SwissADME_calculate_adme",
    "arguments": {
        "operation": "example_value",
        "smiles": "example_value"
    }
}
result = tu.run(query)

SwissADME_check_druglikeness (Type: SwissADMETool)

Quick drug-likeness assessment of a small molecule using SwissADME. Evaluates the molecule agains…

SwissADME_check_druglikeness tool specification

Tool Information:

  • Name: SwissADME_check_druglikeness

  • Type: SwissADMETool

  • Description: Quick drug-likeness assessment of a small molecule using SwissADME. Evaluates the molecule against five standard drug-likeness filters: Lipinski Rule of Five (MW, LogP, HBD, HBA), Ghose filter (MW, LogP, MR, atoms), Veber rule (rotatable bonds, TPSA), Egan rule (LogP, TPSA), and Muegge filter (MW, LogP, TPSA, rings, HBA, HBD, rotatable bonds, carbons). Returns per-rule violation counts, whether each rule passes (0 violations), and an overall assessment. Optionally filter to specific rules. Also returns PAINS/Brenk alerts, bioavailability score, and synthetic accessibility. Useful for filtering compound libraries before purchasing or synthesis.

Parameters:

  • operation (string) (required) Operation type

  • smiles (string) (required) SMILES string of the molecule to check. Must be a valid small molecule SMILES.

  • rules ([‘array’, ‘null’]) (optional) Optional list of specific drug-likeness rules to check. If null, all 5 rules are evaluated. Valid values: lipinski, ghose, veber, egan, muegge.

Example Usage:

query = {
    "name": "SwissADME_check_druglikeness",
    "arguments": {
        "operation": "example_value",
        "smiles": "example_value"
    }
}
result = tu.run(query)