Molecule Draw Programs
A few drugs, approved in 2015, displayed in MedChem Designer. The user interface includes pulldown menus, quick access icons, and controls for various sketching functions. Predicted properties that are available with the free version are shown at the bottom.MedChem Designer 3.0 is a free chemical structure drawing program. MedChem Designer can open SMILES, SDF, MOL, CSK, and RXN file types.
Up to 32 compounds can be displayed in one window. Images can be exported in SMILES, SD, MOL, CQF, bitmap, JPG, or PNG formats. Various properties e.g., logP, logD, topological polar surface area (TPSA), can be quickly and easily computed.
Additionally, structure images and predicted properties can be exported in Excel format. One can also copy a SMILES string e.g., from the Wikipedia page for aspirin, and paste it into MedChem Designer. Reactions can be sketched and converted to SMIRKS strings or saved as RXN files for use in other programs. The optical structure recognition tools allows one to copy an image into MedChem Designer. Click to Enlarge The properties below can be predicted with the free version of MedChem Designer:. S+logP – predicted log of the octanol/water partition coefficient using the Simulation Plus ANNE model. S+logD – predicted logD at pH 7.4 using the Simulation Plus ANNE model.
MlogP – predicted logP using Moriguchi’s model. MWt – Molecular weight. MNO – count of nitrogen and oxygens. TPSA – topological polar surface area, as defined by P. Ertl, et al.
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 violationsThe figure on the right shows a few anti-depressants and their computed properties. Sketching molecules is easy with MedChem Designer’s drawing tools.
Extend structure with a single bond. Hoover over an atom and type a letter, e.g. “N” to change the atom type. Change formal charge by hoovering over atom and typing – (minus) or + (plus).
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 with the option to keep one or more regions of a structure fixed. Eraser removes individual atoms or drag to remove multiple atoms.
Double click to delete molecule when using eraser 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.
Molecule Drawing Tool
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).
A Complete Software Package for Drawing Chemical StructuresACD/ChemSketch is a chemically intelligent drawing interface that allows you to draw almost any chemical structure including organics, organometallics, polymers, and Markush structures. Use it to produce professional looking structures and diagrams for reports and publications. Highlights of the Software. Draw structures, reactions, and schema (e.g., biotransformation maps). Generate IUPAC systematic names for molecules of up to 50 atoms and 3 ring structures. Predict molecular properties for individual structures (molecular weight, formula weight, density, log P.
Search for structures in the built-in dictionary of over 170,000 systematic, trivial, and trade names. Create professional reports, working with structures, text, and graphics simultaneously. Import and export structure files in a variety of. Previous Slide◀︎ Next Slide▶︎.I find the ACD/ChemSketch software to be very intuitive. Furthermore, it appears to seamlessly integrate with other Microsoft Office programs, such as Word.Thomas J. Siepmann, Attorney; Birch, Stewart, Kolasch, & Birch, LLP.We use ChemSketch to draw structures to add detail to our publications and grant applications.the ability to illustrate fine structural differences really adds to them.Professor Jane Grande-Allen, Assistant Professor of Bioengineering, Rice University.We are satisfied with ACD/ChemSketch as it perfectly fits our enterprise environment, it is manageable, and provides an excellent chemical drawing suite for our users.Mr. Vince Szucs, IT Director, Gedeon RichterFirst slide details.
Draw Molecules Online
Current Slide Second slide details. Third slide details. See It In ActionWatch an overview of the key features of ACD/ChemSketch. View how to draw structures, generate names for molecules of up to 50 atoms and 3 ring structures, create reaction schema, search for structures in the built-in dictionary and much more.