Simulations Plus

                                                                      Click here for FREE download.jpg

What is MedChem Designer™?

NEW in version 3.0! Optical Structure Recognition tool for image capturing*

*(requires paid license to ADMET Predictor™ or MedChem Studio™)

MedChem Designer is a tool that combines innovative molecule drawing features with a few FREE fast and accurate ADMET property predictions from our top-ranked ADMET Predictor™. Chemists who design new compounds for pharmaceutical, cosmetic, industrial chemical, herbicide, pesticide, and food applications will enjoy the highly intuitive interface with a number of convenience features and capabilities not available in other molecule drawing software.

Draw multiple structures on the canvas, manipulate them using innovative drawing capabilities, then instantly generate predicted values of key ADMET properties: S+logP, S+logD(7.4), TPSA, MWt, HBDH, HBA (N+O as M_NO), Rule of 5, and even PEOE sigma charges - for FREE!.

The ability to handle multiple structures means that a structure found to have a desirable property profile can be kept as a reference, so properties of subsequently drawn structures can quickly and easily be compared with the original.


MedChem Designer
has a number of innovative sketching features:

  • ability to modify bond and torsional angles of side chains
  • alignment tool based on the detection of common scaffolds
  • convenient structure-cleanup feature with the option to keep one or more regions of a structure fixed in place
  • capture any portion of a structure and save it as a new template
  • draw multiple structures on a single canvas view
  • a "hex" chain tool for easily sketching in complex cyclic structures
  • double-click with the eraser to delete a molecule
  • ease of adding user-defined scaffolds from which to start



The program also integrates fully with our other software programs (paid licenses required):

MedChem Studio™: the advanced data mining and molecule design program that redefines your cheminformatics experience!

  • Modify structures by transferring to MedChem Designer
  • Define subset queries in MedChem Designer

ADMET Predictor
: the industry's leading ADME-Tox property prediction program!

For full design power, add a paid license to ADMET Predictor and get over 140 predicted properties from the industry's leading property prediction program, including pKa(s), logP/logD, solubilities, permeabilities, toxicities, metabolism rates for CYP hydroxylation, CYP inhibitor classification, UGT metabolism classification, and likely sites of metabolic attack for CYP oxidation. Plus, visualize metabolite structures likely to be formed via CYP metabolism with a single mouse click!


Also with a full
ADMET Predictor license, you'll see our unique ADMET Risk™ score based on the World Drug Index that lets you "see" in many dimensions whether your structural modifications produce potential problems with toxicities, metabolism, pharmacokinetic properties, and/or physicochemical properties. Inspired by Lipinski's Rule of 5, but covering a wide range of properties in a single number, you have to experience this to see how molecule design has reached a new level in speed and productivity! Even see numerous rapid estimates of quantum-level atomic properties including partial charges, reactivity indices, and likely sites of CYP oxidation for 9 major CYP enzymes. All of this within seconds of drawing your new structures!

NEW! The Optical Structure Recognition (OSR) tool allows you to extract chemical structures from displayed images in Word documents, PowerPoint slides, web pages, etc... Simply position the transparent window over the image of interest and click the Convert Image button.  The chemical structure will be retrieved automatically and displayed in MedChem Designer (note: paid license to ADMET Predictor or MedChem Studio required).