Interactive tool for manually and automatically exploring retrosynthesis predictions
This module allows you to build a retrosynthetic tree by combining multiple one-step retrosynthesis predictions. The interface also offers the ability to start automatic tree generation jobs using MCTS tree search algorithms combined with the same one-step retrosynthetic predictions.
The current one-step retrosynthesis model is template-based, using a neural network to predict the most relevant retrosynthetic templates for a given target molecule. (Chem. Eur. J. 2017, 23, 25, 5966-5971, J. Chem. Inf. Model. 2020, 60, 7, 3398–3407)
Evaluate a reaction in the forward direction, considering reaction conditions and impurities
This module allows you to predict most likely outcomes of a chemical reaction using a template-free WLN model trained to predict likely bond changes. (Chem. Sci., 2019, 10, 370-377)
Predict reaction conditions for a given reaction
This module allows you to predict reagents, catalysts, solvents and temperature for a desired transformation using a neural network model. (ACS Cent. Sci., 2018, 4, 1465-1476)
The 2021.01 release adds a new version of the model which can provide quantitative condition predictions.
Predict likely reaction impurities
This module allows you to predict likely impurities for a chemical reaction. The algorithm considers minor products, over-reaction, dimerization, solvent adducts, and subsets of reactants. It relies on the template-free forward prediction model. (Chem. Sci., 2019, 10, 370-377)
Predict selectivity of regio-selective reactions
This module allows you to predict selectivity of regio-selective reactions. The QM-GNN model combines a WLN graph encoding with predicted quantum descriptors as input to a multitask neural network. (ChemRxiv 2020)
Analyze a chemical's perceived synthetic complexity
This module is a utility to evaluate the SCScore (a learned synthetic complexity metric) for arbitrary target chemicals. The model was trained on reactions in Reaxys in an attempt to understand the nuance of synthetic complexity, e.g., when protections and deprotections are constructive. It is designed to perceive a monotonic increase in complexity throughout a linear synthesis. (J. Chem. Inf. Model. 2018, 58, 2, 252-261)
Search for a molecule SMILES on the homepage to evaluate its SCScore.
Check to see if a chemical is in the buyables database
This module is a utility to check if a certain compound is included in the building block database. By default, the database includes approximately 280,000 database entries from eMolecules, LabNetwork, and Sigma Aldrich with prices up to $100 per gram.
Users can also add custom building blocks to the database, which will be reflected in the Interactive Path Planner and Tree Builder modules.
Generate atom mapping for a reaction SMILES
This module provides a utility for generating atom mappings for reactions. Currently, there are two models available: a WLN atom mapper using the template-free forward prediction model, (Chem. Sci., 2019, 10, 370-377) and the RXNMapper transformer model. (ChemRxiv 2020)
Search for a reaction SMILES on the homepage to generate an atom mapping.
Draw molecules, reactions, or templates from SMILES/SMARTS strings
This module is a utility to draw SMILES strings describing chemicals, reactions, or SMARTS strings describing templates. Note that you can also copy a SMILES string and "Paste special" in Chemdraw (highly recommended), although this does not work very well for templates.
THIS SOFTWARE IS PROVIDED "AS IS" AND ANY EXPRESSED OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL THE REGENTS OR CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.