Tag: DMTA
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Fovus Delivers OpenMM Molecular Dynamics Simulations for as Low as $6.59/µs, as fast as 3359 ns/day
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OpenMM is a high-performance toolkit for molecular simulations that is widely used in research domains such as computational chemistry, structural biology, and drug discovery. Known for its flexibility, GPU acceleration, and Python interface, OpenMM makes it easy to prototype new simulation methods or run standard molecular dynamics (MD) simulations at scale. However, despite its strengths,…
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Unlocking Large-Scale Vina GPU Docking with Fovus: Starting from $0.95 per 10,000 Ligand Screening
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Vina GPU is an advanced molecular docking software that leverages GPU acceleration to increase the speed and efficiency of virtual screening workflows significantly. Built upon the popular AutoDock Vina framework, Vina GPU accelerates the docking process by running tasks on massively parallel GPU architectures, making it possible to screen millions (or even billions) of ligands…
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Unlocking New Heights in Computational Drug Discovery: How Fovus Empowered a Series B Biotech Startup to Scale Faster by 96x and Reduce Costs by 5.5x
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A stealth Series B biotech startup focused on developing innovative therapies faced significant challenges in managing its cloud-based high-performance computing (HPC) workflows. The company’s computational workloads included high-throughput virtual screening (HTVS), molecular docking, molecular dynamics simulations, and AI-augmented HTVS; each requiring immense computational power. However, managing cloud infrastructure, optimizing HPC strategies, and scaling clusters created…
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Optimizing MegaDock with Fovus: $3.09 per 1,000 Antibody-Antigen Docking
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MegaDock Overview MegaDock 4.0 is a high-throughput protein-protein docking software designed for large-scale virtual screening applications. It employs a fast Fourier transform (FFT)–based docking method that allows it to leverage GPU acceleration, setting it apart from traditional CPU-based docking tools. This GPU utilization makes MegaDock well-suited for massive protein-protein docking workloads with its large-scale docking…
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Achieving Cost-Efficient Boltz-1 Simulations on Fovus at $0.1 per Biomolecular Structure Prediction
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Boltz-1 is a state-of-the-art open-source model that predicts biomolecular structures, including proteins, RNA, DNA, and other molecular interactions. Unlike its proprietary counterparts, it also supports modified residues, covalent ligands, and glycans, allowing for a broader range of applications. By conditioning predictions on specified interaction pockets or contacts, Boltz-1 offers a level of flexibility that makes…
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Run Molecular Dynamics Simulations in the Cloud as Fast as 1139 ns/day, as Cost-effective as $29/μs: Benchmarking GROMACS on Fovus
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GROMACS has revolutionized molecular dynamics (MD) simulations by empowering researchers to simulate molecular interactions across biology, chemistry, and materials science, driving advancements in protein folding, drug discovery, material design, and nanotechnology. However, running GROMACS on cloud GPUs presents significant scalability and cost challenges. GPUs are among the most in-demand resources in the cloud, making them difficult…
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Revolutionizing Protein Structure Prediction with AI and HPC: Utilizing AlphaFold
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Predicting protein structures accurately has long been a significant challenge in biological research. Proteins, essential to nearly all biological processes, derive their functions from their three-dimensional structures. Understanding these structures enables drug discovery, genetic research, and biotechnology advancements. However, determining protein structures experimentally through methods like X-ray crystallography, nuclear magnetic resonance (NMR) spectroscopy, or cryo-electron…
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Transforming Computational Drug Discovery: Chemspace and Fovus
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Chemspace Chemspace is a leader in the chemical compound marketplace and end-to-end computational chemistry services. Home to Enamine xREAL and Freedom Spaces – the world’s most extensive collection of commercially available chemical compounds with over 5 trillion molecules – Chemspace supports industries spanning biotechnology, life sciences, chemistry, and pharmaceuticals. By leveraging its vast database of…