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Our article “Discovery and validation of the binding poses of allosteric fragment hits to PTP1b: From molecular dynamics simulations to X-ray crystallography” has been published in JCIM. pubs.acs.org/doi/10.1021/ac…

We’ll be hosting a recruiting talk at the University of Cambridge on May 2 (6–7:30 PM; The Pitt Building, Trumpington Street).  Join us to learn about our current research, drug discovery, machine learning, and engineering projects as well as open positions. Food will be served!

We’ll be hosting a recruiting talk at the University of Oxford on May 4 (6–7:30 PM; Linbury Building, Worcester College).  Join us to learn about our current research, drug discovery, machine learning, and engineering projects as well as open positions. Food will be served!

The article “RLY-4008, the first highly selective FGFR2 inhibitor with activity across FGFR2 alterations and resistance mutations,” which we contributed to, has been published in Cancer Discovery. doi.org/10.1158/2159-8…

We are hiring machine learning researchers and engineers to expand the group's ongoing efforts applying #ML to drug discovery, biomolecular simulation, and biophysics.  Please visit our website to learn more, and to apply, click here: apply.deshawresearch.com/careers/Regist…. #Careers

On Aug 3-4, 2023, we’ll host our virtual Undergraduate & Master's Fellowship for students pursuing STEM degrees in the US. We especially encourage applications from those who self-identify with historically underrepresented groups in STEM. Apply by July 10 deshawresearch.com/summerfellowsh…

Our article “A conserved local structural motif controls the kinetics of PTP1B catalysis,” has been published in JCIM. pubs.acs.org/doi/10.1021/ac…

The article “Identification of GDC-1971 (RLY-1971), a SHP2 inhibitor designed for the treatment of solid tumors,” which we contributed to, has been published in the Journal of Medicinal Chemistry. pubs.acs.org/doi/10.1021/ac…

Our article “Functional dynamics and allosteric modulation of TRPA1” has been published in Structure. cell.com/structure/full…

The article “Discovery and clinical proof-of-concept of RLY-2608, a first-in-class mutant-selective allosteric PI3Ka inhibitor that decouples anti-tumor activity from hyperinsulinemia,” which we contributed to, has been published in Cancer Discovery. doi.org/10.1158/2159-8…

The article “Discovery of lirafugratinib (RLY-4008), a highly selective irreversible small-molecule inhibitor of FGFR2,” which we contributed to, has been published in PNAS. pnas.org/doi/10.1073/pn…

On April 10, 2025, we’ll host our Doctoral & Postdoctoral Fellowship for individuals developing machine learning and/or scientific software approaches to solve problems in drug discovery, chemistry, biology, and physics. Apply by Feb 10: deshawresearch.avature.net/Fellowship?pip…

Join us to work on exciting ML projects for drug discovery, biomolecular simulation, and biophysics, e.g., generative models (incl. LLMs) to identify novel small molecules, predicting PK properties, and developing more accurate approaches for simulations. apply.deshawresearch.com/careers/Regist…

We’ll be hosting a recruiting talk at Hotel Bel-Ami on March 12 at 18:00 in Salon Maupassant. Join us to learn about our current research, drug discovery, machine learning, and engineering projects as well as open positions. Food and drinks will be served!

We welcome summer intern applications from undergrad and grad students for our CS, ML, and biochemistry efforts to work on projects such as developing ML models for drug discovery, ML kernels/infrastructure, and large-scale data management/analysis code. apply.deshawresearch.com/careers/Regist…

Join us to work on LLMs for drug discovery, including scaling/optimizing large model training and inference workflows on our cutting-edge infrastructure, pre-training, post-training, and multimodal learning and integrating non-text modalities. apply.deshawresearch.com/careers/Regist…

Several members of our machine learning team will be attending #ICML2025. Come find us to chat with our team, explore our work, and grab a cup from our espresso bar!