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Release Notes
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ADMET Predictor® release 14.0

By Simulations Plus, Inc. July 2026


This new release of ADMET Predictor includes significant enhancements throughout the program.  A brief overview of the changes is provided in this document.  For detailed descriptions of all changes, please consult the relevant sections of the ADMET Predictor user manual.

ADMET Property Models

To more accurately model larger beyond-rule-of-five (bRo5) compounds, the following datasets were expanded in this release: CYP_HLM_CLint, CYP_RLM_CLint, CYP_MLM_CLint, CYP_DLM_CLint, CYP_MKYLM_CLint, fup_hum, fup_rat, fup_mou, fup_dog, fup_mky, RBP_hum, RBP_rat, RBP_mou, MDCK-LE, S+MDCK, S+Peff, S+S_Intrins, fumic_hum, fumic_rat, and fumic_mou.

New models in this release include fumic_dog, fumic_mky, Low_fup, RBP_dog, RBP_mky, Caco-2_AB, Caco-2_BA, Caco-2_ER, MDR1_AB, MDR1_BA, and MDR1_ER. Additionally, EPSA (sometimes called experimental, extended, or exposed polar surface area), ChamelogK, and ChromLogD models were created because they provide key insights into the drug-likeness of beyond rule of five (bRo5) compounds. Macrocycle, CyclicPept, and PROTAC classification models were created to recognize these types of molecules.

HTPK

Many new features were added to the HTPK Simulations module. A Papp to Peff conversion utility was added so that users can convert apparent permeability for in vitro experiments like caco-2 to human jejunal permeability. A new HIA parameter called PeffConversion allows one to specify the conversion method. An archiving feature in GUI was added to the GUI to keep track of runs and help reproduce them. There are new menu options to load an HIA and ACAT file. The Save button on the HTPK dialog now lets you choose a save name/location. PK estimates are returned with increased precision. An option to change selected HTPK result units (clearance, concentration) was added. New ACAT parameters LMProteinPerGramLiver and HepatocytesPerGramLiver were added to allow users to specify in vitro to in vivo extrapolation values. The default LMProteinPerGramLiver values for mouse and dog were modified in ADMET Predictor 14 to the same values as in GastroPlus. A new HIA parameter, ClearanceScalingFactor, was added in order to match GastroPlus compartmental liver weights. Two new HTPK columns, N_OutInp and OutInput were added to identify out-of-scope models that are inputs to the simulations. Parameter sensitivity analysis (PSA) runs can add star-plot summary columns in the GUI. PSA supports multiple molecules at a time (limit = 1000) and loading parameter bounds from a text file.

REST API (ADMET Predictor Service)

The following Uniform Resource Identifiers (URIs) were added; see ADMETPredictorService.pdf for detailed descriptions of each:

  • /getapversion

  • /getlicensestatus

  • /precict_pkamicro

  • /precdict_ioniz

  • /transform

  • /gen_3dcrds

  • /gen_molimages

  • /build_model

  • /import_model

  • /delete_model

  • /reload_models

A new option, VERBOSE_LOG_OUTPUT, was added to the configuration file.

Additional support for new script-file workflows is available via /run_cmd for ms_query_compounds.txt, ms_add_query_attrs.txt, and ms_add_mcda_attrs.txt command line files. /predict_fafb and /predict_optdose produce a summary file with HTPK inputs per compound. /predict_fafb and /predict_optdose support specifying ACAT parameters. With UPFRONT_CHECKOUT=0, no license checkout occurs on service startup. There are new request examples for use with APServiceTestClient. OpenSSL was upgraded to 3.5.5.

The following changes to the /predict_metab URI were made:

  • metabolites are always returned in the main response

  • URI /getmetabstructures has been removed

  • new parameter "outformat" [SMILES allowed]


Command Line

The following script-file workflow are new:

  • ms_add_mcda_attributes.txt

  • ms_generate_ssa_images.txt

  • ms_generate_mol_images.txt

A command line interface (CLI) is now available for ADMET Modeler. Please see the “1.15.1. Usage, arguments, and Options” section of the user manual for more information.


Additional Changes

  • Support for v3000 extended stereochemistry

  • Support for S stereo centers with two double bonds ([S@](=O)(=N)(F)C)

  • Transfer from MedChem Designer now adds warning column if structure has valence violations, etc.

  • Import of single SMILES/CTAB now adds warning column if structure has valence violations, etc.

  • ADMET Predictor now writes warnings (as opposed to just errors) to the log file ADMET_Predictor_Errors.log

  • RWFprog1 now writes warnings (as opposed to just errors) to log file

  • New option to export more significant figures from GUI (e.g., to SDF or txt)

  • New button on Quick Select dialog to choose modeling descriptors

  • UNCR attributes are now text: stored value = "(lower,upper)"

Bug Fixes

  • /predict_fafb and /predict_optdose now support user-defined pKa in the API

  • Potential crash predicting metabolites in MedChem Designer if site is a stereocenter with a non-directional explicit hydrogen

  • Opening XTK with ADMET models not in current model database caused problems with the yellow navigation buttons at the bottom of the main spreadsheet

  • Crash generating ADMET properties for invalid molecule in XTK after turning on setting for rejecting such molecules

  • Wrong dose volume for mouse HTPK simulations (we had 2.5mL, should be 0.25mL)

  • API couldn't process script-file workflows that used -prmsfile argument

  • Fixed locale issues that arise when selected region uses comma but period is forced

  • Some model uncertainty values could be incorrect (e.g., CYP1A2_Km)

  • The GUI could not save a dog or monkey HIA file

  • Missing column tooltips for certain dog/monkey HTPK results (e.g., Vd_PBPK)

  • REST API: the "licenses" json key was not working properly

  • ADMETCalcDlg: MinPKA% was not remembered for next dialog display

  • v3000 SDF export wrote incorrect stereo parity for "down" chiral hydrogen bonds

  • generated tautomers could have incorrect stereochemistry