III: TechBio Weekly News
Latest Trends: 💈 Acellera, 💈 The Collider by MWCapital and 💈 BHV Partners (and many more)
✴️ I: TechBio Weekly News
✴️ II: TechBio Weekly News
✴️ III: TechBio Weekly News
Latest Trends: 💈 Acellera, 💈 The Collider by MWCapital and 💈 BHV Partners
“To be yourself in a world that is constantly trying to make you something else is the greatest accomplishment.”
By Ralph Waldo Emerson
✴️ III: TechBio Weekly News
💈 Acellera Therapeutics Inc
Just this week (January 07, 2025), Acellera Therapeutics, a pioneer in computational chemistry and AI-driven drug discovery, announced the launch of AceForce 1.0, its groundbreaking neural network potential (NNP) model designed to deliver quantum-level accuracy for predicting atomic interactions—an essential factor in identifying promising drug candidates earlier and more efficiently (Acellera Therapeutics Unveils AceForce 1.0: A Novel Family of Next-Generation Neural Network Potential Accelerating Drug Discovery).
AceForce provides: Higher Accuracy (capturing quantum mechanical interactions leads to more precise predictions in comparison to traditional force fields), Improved Generalization (ability to model a wider range of chemical systems compared to traditional methods) and Cost Efficiency (offering quantum-like accuracy at a fraction of the computational cost of direct quantum mechanical calculations).
AceForce was trained on a proprietary dataset of millions of quantum mechanical (QM) calculations and mirrors high-level QM methods for reliable molecular interaction predictions. Has wide applicability and has compatibility with diverse chemical elements and charged molecules. And can achieve twice the computational speed of earlier-generation NNPs while maintaining precision.
In particular, Acellera utilizes AI to predict protein-ligand binding, exclude toxic or reactive molecules and improve ADMET profiles, by offering: QuantumBind®, an integrated platform for small molecule discovery and potency optimization (the fastest and most accurate of its kind thanks to years of development in AI, ML, quantum chemistry and molecular simulations) and PlayMolecule®, a virtual environment for drug discovery where simulations, AI and data are integrated to discover new knowledge.
Recently (December 4, 2024) at Acellera they released ACEMD 4.0.0, the latest version of their high-performance molecular dynamics engine. This release features the integration of Neural Network Potentials (NNP) with Molecular Mechanics (MM) workflows, a key advancement that combines the precision of ML with the efficiency of traditional methods, enabling hybrid simulations that offer the best of both worlds. ACEMD is a next generation molecular dynamic simulation software, specifically designed for high performance on GPUs (graphical processing units), integrated with HTMD for system preparation, simulation, and analysis from Python and widely used for academic and industrial research (700+ citations in scientific literature).
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