A5074011849- Catalysis and Oxidation Reactions
- Advanced Chemical Physics Studies
- Machine Learning in Materials Science
- Computational Drug Discovery Methods
- Protein Structure and Dynamics
- Catalytic Processes in Materials Science
- RNA and protein synthesis mechanisms
- Chemical Thermodynamics and Molecular Structure
- Peptidase Inhibition and Analysis
- Chemical Synthesis and Analysis
- Atmospheric chemistry and aerosols
- Signaling Pathways in Disease
- Analytical Chemistry and Chromatography
- Protein Degradation and Inhibitors
Terra
2023-2024
Relay Therapeutics (United States)
2024
Northeastern University
2020
Creating a successful small molecule drug is challenging multiparameter optimization problem in an effectively infinite space of possible molecules. Generative models have emerged as powerful tools for traversing data manifolds composed images, sounds, and text offer opportunity to dramatically improve the discovery design process. To create generative methods that are more useful than brute-force molecular generation filtering via virtual screening, we propose four integrated features...
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 systematic approach to scale up the and characterization small molecule ligands for WD40 repeat (WDR) family. We developed comprehensive suite protocols production, crystallography, biophysical, biochemical, cellular assays. A pilot hit-finding campaign using DNA-encoded chemical library selection...
<div>Kinetic modeling of combustion chemistry has made substantial progress in recent years with the development increasingly detailed models. However, many chemical kinetic parameters utilized models are estimated, often inaccurately. To help replace rate estimates more accurate calculations, we have developed AutoTST, an automated Transition State Theory calculator. This work describes improvements to including: a systematic conformer search find ensemble low energy conformers,...
Kinetic modeling of combustion chemistry has made substantial progress in recent years with the development increasingly detailed models. However, many chemical kinetic parameters utilized models are estimated, often inaccurately. To help replace rate estimates more accurate calculations, we have developed AutoTST, an automated Transition State Theory calculator. This work describes improvements to including: a systematic conformer search find ensemble low energy conformers, vibrational...
Creating a successful small molecule drug is challenging multi-parameter optimization problem in an effectively infinite space of possible molecules. Generative models have emerged as powerful tools for traversing data manifolds comprised images, sounds, and text, offer opportunity to dramatically improve the discovery design process. To create generative methods that are more useful than brute-force molecular generation filtering via virtual screening, we propose four integrated features...
Abstract 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 computation to enable ligands WD40 repeat (WDR) proteins, one the largest human families. This resource includes expression clones, purification protocols, comprehensive assessment druggability hundreds WDR proteins. We solved 21 high resolution crystal structures,...
A bstract Designing a small molecule therapeutic is challenging multi-parameter optimization problem. Key properties, such as potency, selectivity, bioavailability, and safety must be jointly optimized to deliver an effective clinical candidate. We present COATI-LDM, novel application of latent diffusion models the conditional generation property-optimized, drug-like molecules. Diffusive molecular encodings, rather than direct diffusive structures, offers appealing way handle mismatched...
Kinetic modeling of combustion chemistry has made substantial progress in recent years with the development increasingly detailed models. However, many chemical kinetic parameters utilized models are estimated, often inaccurately. To help replace rate estimates more accurate calculations, we have developed AutoTST, an automated Transition State Theory calculator. This work describes improvements to including: a systematic conformer search find ensemble low energy conformers, vibrational...