Carl Underkoffler
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View article: A Target Class Ligandability Evaluation of WD40 Repeat-Containing Proteins
A Target Class Ligandability Evaluation of WD40 Repeat-Containing Proteins Open
Target class-focused drug discovery has a strong track record in pharmaceutical research, yet public domain data indicate that many members of protein families remain unliganded. Here we present a systematic approach to scale up the discov…
View article: Latent Diffusion for Conditional Generation of Molecules
Latent Diffusion for Conditional Generation of Molecules Open
A bstract Designing a small molecule therapeutic is a challenging multi-parameter optimization problem. Key properties, such as potency, selectivity, bioavailability, and safety must be jointly optimized to deliver an effective clinical ca…
View article: A resource to enable chemical biology and drug discovery of WDR Proteins
A resource to enable chemical biology and drug discovery of WDR Proteins Open
Protein class-focused drug discovery has a long and successful history in pharmaceutical research, yet most members of druggable protein families remain unliganded, often for practical reasons. Here we combined experiment and computation t…
View article: COATI: multi-modal contrastive pre-training for representing and traversing chemical space
COATI: multi-modal contrastive pre-training for representing and traversing chemical space Open
Creating a successful small molecule drug is a challenging multi-parameter optimization problem in an effectively infinite space of possible molecules. Generative models have emerged as powerful tools for traversing data manifolds comprise…
View article: Advances in Automated Transition State Theory Calculations: Improvements on the AutoTST Framework
Advances in Automated Transition State Theory Calculations: Improvements on the AutoTST Framework Open
Kinetic modeling of combustion chemistry has made substantial progress in recent years with the development of increasingly detailed models. However, many of the chemical kinetic parameters utilized in detailed models are estimated, often …
View article: Advances in Automated Transition State Theory Calculations: Improvements on the AutoTST Framework
Advances in Automated Transition State Theory Calculations: Improvements on the AutoTST Framework Open
Kinetic modeling of combustion chemistry has made substantial progress in recent years with the development of increasingly detailed models. However, many of the chemical kinetic parameters utilized in detailed models are estimated, often …
View article: Advances in Automated Transition State Theory Calculations: Improvements on the AutoTST Framework
Advances in Automated Transition State Theory Calculations: Improvements on the AutoTST Framework Open
Kinetic modeling of combustion chemistry has made substantial progress in recent years with the development of increasingly detailed models. However, many of the chemical kinetic parameters utilized in detailed models are estimated, often …