Welcome to the last episode of 2025 for our podcast, Under the Surface! In this episode, SVL: Santavy vs Labute - The HoliDAVE Edition, get cozy with this special holiday edition of "Under the Surface"! Chris Williams and Dave Thompson are here to share laughs, swap stories, and spread some cheer as they chat with CCG's always-jolly Principal Scientist, Martin Santavy. From the wild beginnings of programming to the everyday adventures of debugging, this episode takes you on a fun-filled ride through the world of computational chemistry. There's plenty of laughter, a sprinkle of science magic, and a whole lot of heart as we talk about the quirks of coding and the power of good communication. Whether you're a science fan or just love a great story, come join us—grab your favorite mug, settle in, and let's celebrate the season together!

Listener discretion is advised.

03:45 The Journey to CCG: Early Days and Influences 10:02 The Development of SVL: A New Programming Language 14:56 Challenges and Innovations in Computational Chemistry 20:55 The Evolution of CCG and Its Market Position 22:23 Reflections on Missed Opportunities 24:25 The Evolution of Software in Chemistry 26:50 Navigating the Language of Chemistry 30:54 The Importance of Communication in Science 35:32 Debugging and Problem Solving 42:45 The Joy of Software Development 50:35 Passion for Science and Software

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In episode 13, Unfiltered Leadership, we dive into the fascinating journey of Erin Davis, who proves that the path to becoming a CTO at X-Chem is paved with caffeine, coding, and a touch of chaos.

Erin's story is a masterclass in creativity and resilience. Tune in for tales of tech debt, DNA-encoded libraries (DELs), questioning authority, and why she believes humans are just 'meat sacks' trying to make sense of it all.

This episode is a delightful mix of humor, inspiration, perfect for anyone who loves a good science story with a side of laughter. This episode will leave you inspired and entertained! Listener discretion is advised.

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In episode 12, Never Mind the Woman Behind the Curtain, we welcome Dr. Sarah Witzke, Senior Application Scientist at CCG, who spills the beans on the not-so-secret life of support scientists in drug discovery. Think of it as a behind-the-scenes tour as to why you shouldn't ignore the people behind the curtain.

Sarah shares her multifaceted journey, hopping from academia to the industry, kind of like a superhero changing outfits—except her cape was probably a lab coat. She unpacks the art of juggling her responsibilities and her knack for customer interaction.

Spoiler alert: building trust with clients is crucial, unless you want them to think you're just some mad scientist in a basement! They explore how remote work has flipped team communication on its head. You might think it's just a lot of Zoom calls and pajama pants, but there's more to it. Sarah reflects on her career path, her growth, and the ups and downs with impostor syndrome along the way. And to top it all off, she dishes out some golden advice for aspiring application scientists — hint: humility and adaptability are your BFFs. So, grab a snack and settle in for a fun and insightful chat that might just inspire you to embrace your inner scientist — or perhaps become one.

In our next episode, we're joined by Jason Cole, a Senior Research Fellow at the Cambridge Crystallographic Data Center (CCDC). He shares his fascinating journey, starting from his childhood in Italy, where his love for science blossomed, all the way to his impressive career in computational chemistry and crystallography. We chat about what CCDC does in terms of gathering and sharing crystallographic data, the ups and downs of software development in this field, and why it's so crucial to validate docking software. Jason also highlights the importance of data standards, the philanthropic mission of CCDC, and what the future holds for drug discovery, particularly with the exciting possibilities of artificial intelligence (AI) and quantum computing. It's a great conversation packed with insights!

In our first episode of 2025, our hosts, Chris Williams and Dave Thompson, have the pleasure of speaking to Fernando Garces, CEO and co-founder of BioGlyph. Leading us from the sunny climes of Portugal through the tropical paradise that is London, on route to the West Coast of the US and A, Fernando shares his evolving love of science through the heights of academia, into industry, and now as CEO of a software company he co-founded to improve the modeling of complex multispecifics. Important questions are unpacked throughout - is London really a tropical paradise? How long can we keep milking podcast episode titles that take advantage of the homophonic property of pharma and farm? Oh, and we have another surprising guest answer to the 'Deschênes Dilemma'… It is not to quote G. K. Chesterton, a proper nailbiter!

In our final episode of 2024, host Chris Williams and guest co-host, Under the Surface Executive Producer and CCG Vice President, Alain Deschênes have a long overdue chat with computational drug discovery rock star Rebecca Swett. Rebecca shares her journey from her academic beginnings to her current role at X-Chem, via roles at Novartis, Vertex, and Relay. Rebecca's wide-ranging experience shines through as the conversation wends its way through cutting-edge computational chemistry covering machine learning, molecular dynamics, and DNA-encoded libraries. At the scale Rebecca works at, automation is key, so this topic comes up too. We're not going to lie; it's a lot. And, of course, there's more … Rebecca highlights the significance of allyship and representation for women in science, and the role of community (with a shout-out to the long-running BAGIM modeling forum). Also, in the inaugural asking of the 'Deschênes Dilemma,' we find out what Rebecca would be doing if she wasn't doing all of the above …

On episode 8 of Under the Surface, we're joined by The Molecular Assassin, Arijit Basu. Arijit describes his journey from India to the US via a transformative sabbatical in Israel. Landing in the Langer lab at MIT and then finding his industrial legs, Arijit turns to computational toxicology as a way to ensure that drug hunters enable the concept of Safety by Design as a core tenant for how they're navigating chemical space. He doesn't discuss how he got his cool nickname though, so if that's what you're after, you will be out of luck. This episode was recorded live in Montreal at our 2024 UGM.

This next episode of Under the Surface has us speaking to crystallographer Eric Larson. In episode 7, as you'll hear, Eric's a little nervous about having his thoughts committed to 'perpetuity.' But, as you'll also hear, he does a great job. As our first second structural biologist on the show, he tells us about how he got into the field, the very real logistical challenges of working in industry, and his evocative description of what it feels like to peek 'behind the veil' and be the first on the planet to observe the structure of a previously unknown protein. It's a magical episode

This episode was recorded live in Montreal at our 2024 UGM.

Check out the next episode of our podcast, Under the Surface! In episode 6, Revolutionizing Nanoscale Visualization, we talk to Nanome CEO and co-founder Steve McCloskey. In a virtual rollercoaster of a conversation, he shares Nanome's scrappy beginnings, the challenge and excitement of bringing new ways of interacting with models to the science community, and paints a vivid picture of an exciting element of the future of molecular modeling. It's Reality Jim, but not as we know it…

Interested in giving this a test drive? Contact [email protected] to set up a demo with Nanome.

In episode 5, Farm to Pharma, we talk to Dr. Dan McKay about his career in the pharmaceutical industry (he grew up on a Farm! See what we did there … ?). As a pioneer in the applied use of quantum mechanics, Dan describes his break into the industry from academia, his realization of the critical importance of water in understanding 'what's going on', and offers some pointed observations on the applicability of artificial intelligence and machine learning in drug discovery. Throughout our time with him, Dan's stories paint a vivid and exciting picture of what it means to support a modern discovery effort. Also, in a first for Under the Surface, we ask something of you, our audience. Can you help us, help Dan?