Thomas J. Struble
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View article: ASKCOS: an open source software suite for synthesis planning
ASKCOS: an open source software suite for synthesis planning Open
The advancement of machine learning and the availability of large-scale reaction datasets have accelerated the development of data-driven models for computer-aided synthesis planning (CASP) in the past decade. Here, we detail the newest ve…
View article: Roadmap to Pharmaceutically Relevant Reactivity Models Leveraging High-Throughput Experimentation
Roadmap to Pharmaceutically Relevant Reactivity Models Leveraging High-Throughput Experimentation Open
The merger of High-Throughput Experimentation (HTE) and data science presents an opportunity to both accelerate and inspire innovations in synthetic chemistry. Similarly, developments in machine learning (ML) have enabled the distillation …
View article: DFT-Based Stereochemical Rationales for the Bifunctional Brønsted Acid/Base-Catalyzed Diastereodivergent and Enantioselective aza-Henry Reactions of α-Nitro Esters
DFT-Based Stereochemical Rationales for the Bifunctional Brønsted Acid/Base-Catalyzed Diastereodivergent and Enantioselective aza-Henry Reactions of α-Nitro Esters Open
A pair of chiral bis(amidine) [BAM] proton complexes provide reagent (catalyst)-controlled, highly diastereo- and enantioselective direct aza-Henry reactions leading to α-alkyl-substituted α,β-diamino esters. A C2-symmetr…
View article: CCDC 1852638: Experimental Crystal Structure Determination
CCDC 1852638: Experimental Crystal Structure Determination Open
An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available …
View article: CCDC 1852639: Experimental Crystal Structure Determination
CCDC 1852639: Experimental Crystal Structure Determination Open
An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available …
View article: Regio-selectivity prediction with a machine-learned reaction representation and on-the-fly quantum mechanical descriptors
Regio-selectivity prediction with a machine-learned reaction representation and on-the-fly quantum mechanical descriptors Open
Integrating feature learning and on-the-fly feather engineering enables fast and accurate reacitvity predictions using large or small dataset.
View article: Regio-Selectivity Prediction with a Machine-Learned Reaction Representation and On-the-Fly Quantum Mechanical Descriptors
Regio-Selectivity Prediction with a Machine-Learned Reaction Representation and On-the-Fly Quantum Mechanical Descriptors Open
We introduce a new method that combines machine-learned reaction representation with selected quantum mechanical descriptors to predict regio-selectivity in general substitution reactions. We construct a reactivity descriptor database b…
View article: Regio-Selectivity Prediction with a Machine-Learned Reaction Representation and On-the-Fly Quantum Mechanical Descriptors
Regio-Selectivity Prediction with a Machine-Learned Reaction Representation and On-the-Fly Quantum Mechanical Descriptors Open
We introduce a new method that combines machine-learned reaction representation with selected quantum mechanical descriptors to predict regio-selectivity in general substitution reactions. We construct a reactivity descriptor database base…
View article: Current and Future Roles of Artificial Intelligence in Medicinal Chemistry Synthesis
Current and Future Roles of Artificial Intelligence in Medicinal Chemistry Synthesis Open
Artificial intelligence and machine learning have demonstrated their potential role in predictive chemistry and synthetic planning of small molecules; there are at least a few reports of companies employing in silico synthetic plann…
View article: Current and Future Roles of Artificial Intelligence in Medicinal Chemistry Synthesis
Current and Future Roles of Artificial Intelligence in Medicinal Chemistry Synthesis Open
Artificial intelligence and machine learning have demonstrated their potential role in predictive chemistry and synthetic planning of small molecules; there are at least a few reports of companies employing in silico synthetic planning int…
View article: Combining retrosynthesis and mixed-integer optimization for minimizing the chemical inventory needed to realize a WHO essential medicines list
Combining retrosynthesis and mixed-integer optimization for minimizing the chemical inventory needed to realize a WHO essential medicines list Open
The access to essential medicines remains a problem in many low-income countries for logistic and expiration limits, among other factors. Enabling flexible replenishment and easier supply chain management by on demand manufacturing from st…
View article: Combining retrosynthesis and mixed-integer optimization for minimizing the chemical inventory needed to realize a WHO essential medicines list
Combining retrosynthesis and mixed-integer optimization for minimizing the chemical inventory needed to realize a WHO essential medicines list Open
Retrosynthetic pathways suggestions are optimized to minimize the number of unique chemicals required to synthesize multiple products as would be useful for on-demand manufacturing.
View article: Multitask prediction of site selectivity in aromatic C–H functionalization reactions
Multitask prediction of site selectivity in aromatic C–H functionalization reactions Open
Aromatic C–H functionalization reactions are an important part of the synthetic chemistry toolbox.
View article: Identifying the roles of acid–base sites in formation pathways of tolualdehydes from acetaldehyde over MgO-based catalysts
Identifying the roles of acid–base sites in formation pathways of tolualdehydes from acetaldehyde over MgO-based catalysts Open
Basic (M–O)-type centers convert C4 intermediates to renewable xylene analogs and proximal acid sites tune isomeric selectivity.
View article: Multitask Prediction of Site Selectivity in Aromatic C-H Functionalization Reactions
Multitask Prediction of Site Selectivity in Aromatic C-H Functionalization Reactions Open
Aromatic C-H functionalization reactions are an important part of the synthetic chemistry toolbox. Accurate prediction of site selectivity can be crucial for prioritizing target compounds and synthetic routes in both drug discovery and pro…
View article: Multitask Prediction of Site Selectivity in Aromatic C-H Functionalization Reactions
Multitask Prediction of Site Selectivity in Aromatic C-H Functionalization Reactions Open
Aromatic C-H functionalization reactions are an important part of the synthetic chemistry toolbox. Accurate prediction of site selectivity can be crucial for prioritizing target compounds and synthetic routes in both drug discovery and pro…
View article: CCDC 1888775: Experimental Crystal Structure Determination
CCDC 1888775: Experimental Crystal Structure Determination Open
An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available …
View article: CCDC 1888774: Experimental Crystal Structure Determination
CCDC 1888774: Experimental Crystal Structure Determination Open
An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available …
View article: Catalytic, Enantioselective Synthesis of Cyclic Carbamates from Dialkyl Amines by CO<sub>2</sub>-Capture: Discovery, Development, and Mechanism
Catalytic, Enantioselective Synthesis of Cyclic Carbamates from Dialkyl Amines by CO<sub>2</sub>-Capture: Discovery, Development, and Mechanism Open
Cyclic carbamates are a common feature of small-molecule therapeutics, offering a constrained hydrogen bond acceptor that is both polar and sterically small. Methods for their preparation most often focus first on amino alcohol synthesis a…
View article: Enantioselective Organocatalytic Amine-Isocyanate Capture-Cyclization: Regioselective Alkene Iodoamination for the Synthesis of Chiral Cyclic Ureas
Enantioselective Organocatalytic Amine-Isocyanate Capture-Cyclization: Regioselective Alkene Iodoamination for the Synthesis of Chiral Cyclic Ureas Open
Ureas of chiral diamines are prominent features of therapeutics, chiral auxiliaries, and intermediates in complex molecule synthesis. Although many methods for diamine synthesis are available, metal-free enantioselective alkene functionali…
View article: Using Machine Learning To Predict Suitable Conditions for Organic Reactions
Using Machine Learning To Predict Suitable Conditions for Organic Reactions Open
Reaction condition recommendation is an essential element for the realization of computer-assisted synthetic planning. Accurate suggestions of reaction conditions are required for experimental validation and can have a significant effect o…
View article: CCDC 1412303: Experimental Crystal Structure Determination
CCDC 1412303: Experimental Crystal Structure Determination Open
An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available …