MedChem Designer™

FREE  Chemical Structure Drawing and Property Prediction

Sketch & Predict

MedChem Designer™ is a tool that combines innovative molecule drawing features with 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.

 

Sketching


• Extend structure with a single bond
• Hover over an atom and type a letter, e.g. “N” to change the atom type
• Change formal charge by hovering over atom and typing –  or +
• Wedge bonds display atoms in front or back of the canvas
• Long straight or “hex” (for creating macrocycles) bonds
• Aromatic and saturated ring templates
• Ability to create custom templates, e.g. glucuronic acid
• Ability to modify bond and torsional angles of side chains
• Convenient structure-cleanup feature
• Eraser removes individual atoms or drag to remove multiple atoms
• Double click to delete molecule when using eraser tool
Apply GastroPlus® discovery PBPK modeling approaches to assist with lead selection and optimization activities!

Predicted Properties

• S+logP – predicted log of the octanol/water partition coefficient
• S+logD – predicted logD at pH 7.4
• MlogP – predicted logP using Moriguchi’s model
• MWt – Molecular weight
• M_NO – count of nitrogen and oxygens
• T_PSA – topological polar surface area
• HBDH – number of OH and NH hydrogen bond donor protons
• DiffCoef – Hayduk and Laudie’s estimation of diffusion coefficients
• RuleOf5 – number of Lipinski’s rule of 5 violations
• RuleOf5 Code – a list of the Lipinski rule violations
Efficiently handle large data sets with over 140 predicted properties in ADMET Predictor®

Training and Workshops

Simulations Plus hosts a variety of learning opportunities to help further your modeling and simulation research. Hands-on workshops are held around the world to ensure in-person learning opportunities near you. For those that prefer distance learning, we hold no-cost online webinars on various topics throughout the year. We’re happy to provide these educational resources in order for you to get the most out of our software.
Visit our calendar to see upcoming educational opportunities!


 

Edit and Export

Below are a couple examples of editing the geometry of the molecule.  Exporting in Excel format is also discussed.

Torsional bond rotation tool

The torsion bond rotation tool will “flip” a torsional bond.  Either side of the bond can be be moved.  A red line will appear on the bond that is being modified.  The portion of the molecule on the same side of the red line will be relocated.

rotate-bond-tool-no-caption

Rotatable bond tool

Cleanup tool

The cleanup tool will modify bond lengths and angles of a selected portion of the molecule or the whole molecule.  This can be used to maintain the geometry of the scaffold.

cleanup-tool

The clean up tool only affects the highlighted atoms.

Export in Excel format

Structures and property data in MedChem Designer can be exported in Excel format.  The figure below shows the exported file displayed in Excel.

Structures and properties exported and displayed in Excel

 

Reaction Mapping Tool

You can sketch chemical reactions in MedChem Designer and map the atoms in the reactant to their corresponding atoms in the product.  The reaction can be copied as a SMIRKS string or exported as a RXN file.  These formats can then be used in other programs to specify reactions for enumeration.  For example, the SMIRKS string can be pasted into MedChem Studio’s “Combinatorial Reaction…” command to enumerate a combinatorial chemistry reaction.

The figure below illustrates the Pictet-Spengler reaction in which an ethylbenzylamine reacts with an aldehyde to form a tetrahyrdoisoquinoline (THIQ).

Illustration of reaction mapping tool

Click to Enlarge

The reaction is shown in the top panel.  The next panel shows how the reaction mapping tool is used.  One simply clicks on a reactant atom and then drags the cursor onto the corresponding atom in the product.

The reaction mapping tool is smart! One only needs to map the carbonyl carbon in the aldehyde to its corresponding atom in THIQ and the program maps the rest of the atoms.  The atom mapping of the whole reaction is shown in the bottom panel.

OSR Tool
OSR tool can be used to “copy” image into MedChem Designer

Click to Enlarge

The Optical Structure Recognition (OSR) tool allows you to extract chemical structures from displayed images in journal articles, 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 is required).