Forward Synthesis Planner

ASKCOS Forward Synthesis Planner

Condition recommendation

Synthesis prediction

Impurity prediction

Regio-selectivity prediction

Site selectivity prediction

Predict reagents, catalysts, solvents and temperature for a desired transformation using a neural network model. (ACS Cent. Sci., 2018, 4, 1465-1476)

New in 2021.01: Quantitative condition predictions now available using neural network v2 model. Select in settings menu.

Graph models require atom-mapped reactions. If atom-mapping is not available, please try the fingerprint models instead.

Predict most likely outcomes of a chemical reaction using a template-free WLN model for predicting likely bond changes. (Chem. Sci., 2019, 10, 370-377)

Predict likely impurities for a chemical reaction. Considers minor products, over-reaction, dimerization, solvent adducts, and subsets of reactants.

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)

Predict site selectivity of aromatic C-H functionalization reactions with a multitask neural network that uses a WLN graph encoding. (React. Chem. Eng., 2020, 5, 896-902)

Reactants:

Product:

Reagents:

Solvent:

Reaction score: %% reactionScore.toFixed(3) %%

#	Rank	Reactants (Amount)	Reagents (Amount)	Temperature	Predict with conditions
%% index+1 %%	✔ (rank: %% result.evaluation %%) (rank: N/A)		none	%% Math.round(result.temperature) %% °C

#	Rank	Reagents	Catalyst	Solvents	Solvent Score	Temperature	Predict with conditions
%% index+1 %%	✔ (rank: %% result.evaluation %%) (rank: N/A)	none	none	none	%% result.solvent_score %%	%% Math.round(result.temperature) %% °C

Rank	Product	Probability	Max. Score	Molecular Weight	Predict impurities	Predict regio-selectivities
%% res.rank %%		%% (Math.round((res.prob + Number.EPSILON) * 10000) / 10000).toFixed(4) %%	%% (Math.round((res.score + Number.EPSILON) * 1000) / 1000).toFixed(3) %%	%% (Math.round((res.mol_wt + Number.EPSILON) * 10) / 10).toFixed(1) %%

Rank	Product	Probability
%% res.rank %%		%% (Math.round((res.prob + Number.EPSILON) * 10000) / 10000).toFixed(4) %%

Progress: %% impurityProgress.message %%

No.	Predicted impurities	Possible mechanisms	Inspector score	Similarity score
%% outcome.no %%	%% outcome.prd_smiles %%	%% outcome.modes_name %%	%% outcome.avg_insp_score.toFixed(3) %%	%% outcome.similarity_to_major.toFixed(3) %%

Filter Reactants:

Reactant	Sites

Forward Synthesis Planner

ASKCOS Forward Synthesis Planner

Settings

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Regio-selectivity predictor settings