I thoroughly enjoyed meeting Andreas Bender at the recent BioTechX conference in Basel. He gave a very honest and thought-provoking presentation on a series of papers released in Drug Discovery Today, titled: Artificial intelligence in drug discovery: what is realistic, what are illusions? Let’s recap his main findings: Artificial intelligence (AI) has had a profound impact on many areas […]
Many of our recent blog posts have dealt with physical modeling of small molecules and proteins. This is due to a recent flurry of groundbreaking research in equivariant neural networks that have improved structural modeling of chemicals. But today we step back to a broader-scope biochemistry problem. We are reviewing a paper from a few years ago, […]
What is an inverse problem, and where do inverse problems appear in chemistry? In deep learning for chemistry, it is common to train a classifier to predict properties of a molecule. But what if you want to generate a molecule with certain properties? There could be many configurations of atoms leading to the same properties. […]
This week we discuss a new paper from the creators and authors of EquiDock [see our related blog on EquiDock that explores “Independent SE[3] Equivariant Models for End-to-End Rigid Docking”]. Today’s discussion relates to EQUIBIND: Geometric Deep Learning for Drug Binding Structure Prediction EquiBind differs from EquiDock in its flexible ligand modeling. Whereas EquiDock performs rigid protein-protein docking, EquiBind allows […]
The Internet of Things (IoT) is connecting more and more devices. Read this post to understand how ZONTAL helps effectively manage the flood of data produced. Pharmaceutical companies have been adopting increasingly sophisticated technologies for managing the drug manufacturing process. Novartis, for instance, has recently collaborated with Amazon Web Services to apply Internet of Things concepts to its production chain. […]
Read this post to understand how the recently implemented General Protection Data Regulation (GDPR) keeps clinical data safe, and how the right data management tools help companies stay compliant. Searching through data to find personal information is a bit like playing the game “Guess Who?” The game consists of asking yes and no questions to determine the identity of […]
People often make decisions by relying on intuition, which at times leads to costly mistakes. Read this post to understand how to overcome this very human flaw through data-driven decision making. A common advice in decision making is to embrace gut feelings, and leaders are often lauded on their ability to quickly evaluate situations and […]
What is needed to design a new drug? Pathological pathways and structures of involved proteins are essential. Solving protein structures is one of the oldest problems in biological sciences and typically involves expensive experiments and much trial and error. For over 50 years, researchers have attempted to build computational models that could predict protein structures […]
In the October 7th webinar titled “Implementing the Allotrope framework at Biotechs”, Monica Berrondo, CEO of MacroMoltek, and Dennis Della Corte, CSO of ZONTAL, offered a look at a case study between the two companies. This project used ZONTAL as an Allotrope Framework-based data management hub, enabling the use of machine learning techniques for data science. […]
Storing, searching, and retrieving methods across a company or collaboration is often unnecessarily complex and time-consuming. To address this common barrier to efficient research, Agilent and ZONTAL worked together to develop a successful solution and presented their results at the 2020 Fall Allotrope Connect Conference. In their webinar called “Seamless Integration of OpenLab CDS with ZONTAL […]
