Best Molecular Modeling Software with a Free Trial

ChemDoodle 2D contains thousands of chemistry features, helping you produce the highest quality graphics and saving you hours of work. We spend a very long time scrutinizing the graphics output in ChemDoodle. The software automatically orients bonds in the correct directions, merges bond strokes together, places attributes in the best locations and automatically makes smart decisions that lead to the most beautiful and appealing images. Of course, you can always override the software to your preference. Every component of the graphic is fully customizable. Whether you are looking to control bond widths, arrowhead sizes or shape transparency and color; you are in control. ChemDoodle’s drawing controls are made to clearly model the atoms and bonds they manage. Copious visual feedback is provided. There are also many options for customizing the drawing tools to your preference, including for accessibility concerns.

Expert-coded by chemists and engineered by computer scientists, SYNTHIA™ Retrosynthesis Software enables scientists to quickly find and easily navigate innovative and novel pathways for novel and published target molecules. Quickly and efficiently scan hundreds of pathways to help you identify the best option according to your needs. Explore the most cost-effective routes to your target molecules with state of the art visualization and filtering options. Easily customize search parameters to eliminate or promote reactions, reagents or classes of molecules. Explore unique and innovative syntheses that may be unknown for building your desired molecule. Easily generate a list of commercially available starting materials for your synthesis. Benefit from ISO/IEC 27001 Information Security Certification to guarantee the confidentiality, integrity, and protection of your data.

Promethium is a GPU-powered chemistry simulation platform designed to accelerate drug and materials development by enabling faster and more accurate quantum chemistry calculations. Built from the ground up for NVIDIA datacenter GPUs like A100, it employs novel QC Ware streaming algorithms to achieve unprecedented computational speed and high throughput-to-power consumption ratios. It supports density functional theory calculations on systems with up to 2,000 atoms, allowing simulations of large molecular systems that are not feasible with legacy CPU-powered ab initio codes. For instance, a single-point calculation of a 2,056-atom protein can be completed in 14 hours on a single GPU. Promethium offers a range of capabilities, including single-point energy calculations, geometry optimization, conformer search, torsion scan, reaction path optimization, transition state optimization, interaction energy computations, and relaxed potential energy surface scans.

Since 1985 ChemDraw® solutions have provided powerful capabilities and integrations to help you quickly turn ideas and drawings into publications you can be proud of. A chemistry communication suite, ChemOffice+ Cloud transforms your chemical drawings into chemical knowledge by facilitating the management, reporting and presenting of your Chemistry research. ChemOffice+ Cloud, is a robust, comprehensive suite, purpose-built to simplify, facilitate, and accelerate chemistry communication. The cloud-native chemistry communication suite builds on the foundations of ChemDraw Professional and adds access to a powerful set of tools to enable scientific research. The mundane task of creating reports to communicate chemical research has become much more efficient with ChemOffice+ Cloud. With powerful capabilities to search, reuse, select, and organize chemical structures and data, chemists can use ChemOffice+ Cloud to create presentation-ready PowerPoint slides and manuscripts.

A platform that connects scientific rationale, compound design, and computational resources. Chemaxon’s Design Hub for medicinal chemistry from analysis to prioritize ideas. Design Compounds and manage ideas within one platform. A single platform that connects scientific rationale, compound design, and computational resources. Switch from PowerPoint files to graphical and chemically searchable hypotheses that are an integral part of the compound design process. Easily work with your trusted phys-chem properties, computational models, novelty issues, or purchasable compound catalogs in a rich visual environment. Involve your CROs in the compound progression process using this secure online service. Analyze collected evidence from biological assays or experimental structural information, extract SAR, and make new hypotheses for the next optimization iteration. Store your scientific hypotheses in a “designer's ELN” (chemically aware drawing canvases).

Draw and publish chemical structures seamlessly with our web-based chemistry editor. Marvin Pro is a drawing tool that combines our chemically intelligent technology with a clean user interface. Chemists, researchers, and students can convert their thoughts into high-quality visual representations in no time. Marvin Pro handles a large number of objects, chemical structures, arrows, or texts, on a single canvas, and aligns them with precision. Chemical editors shouldn’t be complicated. With our intuitive solution, you can transform your chemical structure ideas into clear visuals. The quality of your chemical drawing should match the effort you put into your research. Marvin Pro allows you to create high-quality visuals that you can then present to your workplace. Let the Marvin Pro canvas become an extension of your mind. Add predefined templates or labels, color your structures, and insert images from external sources. You can even display the structure’s formula.

Chemical Computing Group (CCG) has a strong reputation for collaborative scientific support. With offices in North America, Europe and Asia, our team of PhD-level scientists works closely with our clients, providing support, hands-on training and scientific advice on a wide range of projects. CCG continuously develops new technologies with its team of mathematicians, scientists and software engineers and through scientific collaborations with customers.