Molecule AI

?? How Does Molecule GEN Work? A Step-by-Step Breakdown ?? AI-driven drug discovery is no longer a concept—it’s a reality. Molecule GEN, with its MAIMol and Ranker modules, is streamlining the process of finding promising drug candidates. But how does it work? Let’s dive in: ?? Step 1: Define the Target The user starts by uploading a .pdb file containing the target protein with a ligand bound at its active site. This ligand defines the binding pocket, allowing MAIMol and Ranker to work with precise molecular interactions. ?? Step 2: Generate Molecules with MAIMol MAIMol then creates new, drug-like molecules optimized for drug-likeness, binding affinity, and synthetic accessibility. These molecules are designed to effectively bind to the target protein, increasing the chances of success in further studies. ?? Step 3: Rank Molecules with Ranker The generated molecules are processed through Ranker, which: -Performs molecular docking using highly scalable GPU-based docking to determine binding strength. -Applies ADMET filtering to assess toxicity, absorption, and metabolism properties. -Analyzes non-covalent interactions (NCI) to ensure strong molecular binding. Only the best-ranked molecules move forward for further analysis. ?? Step 4: Visualize and Analyze Results Users can interactively explore ranked molecules, assess docking scores, and filter results based on desired properties. The most promising molecules (Ranks A & A*) can be exported for further optimisation and validation.* By combining AI-driven molecule generation and ranking, Molecule GEN accelerates early-stage drug discovery, reducing both time and costs. ?? Explore Molecule GEN and see how it can transform your research. Visit our website: https://lnkd.in/ge2zTtAd #AIinPharma #DrugDiscovery #ComputationalChemistry #MoleculeGEN #MachineLearning

?? AI in Drug Discovery: Introducing MAIMol & Ranker! ???? The drug discovery process is long, expensive, and complex. However, AI-powered tools are transforming the landscape, making it faster and more efficient. Meet MAIMol and Ranker, two core modules of Molecule GEN, designed to accelerate the identification of promising drug candidates. MAIMol – AI-Driven Molecule Generation MAIMol is an advanced AI-based molecular generation tool that creates target-specific, drug-like molecules. Using diffusion-based models, it optimises molecules for: -Quantitative Estimate of Drug-Likeness (QED) – Ensuring molecules meet essential drug-like properties. -Binding Affinity (BA) – Enhancing interactions with the target protein. -Synthetic Accessibility (SA) – Prioritizing molecules that are feasible for synthesis. With MAIMol, researchers can design hundreds of thousands of novel chemical structures tailored to their targets in a matter of 24 hours - a small fraction of the time it would take through traditional methods. Ranker – Intelligent Filtering & Prioritization Once molecules are generated, Ranker steps in to filter, dock, and rank them based on multiple criteria: -Physicochemical filtering – Screening molecules for fundamental drug-like properties. -Docking analysis – Using highly scalable GPU-based docking to evaluate how well molecules bind to the target protein. -ADMET & Non-Covalent Interaction (NCI) assessment – Ensuring molecules are safe, effective, and capable of forming key interactions with the target. The result? A prioritized list of high-potential drug candidates ready for the lead optimisation stage (watch out for our next post on Molecule AI’s lead optimisation tools) to yield molecules ready for lab tests. MAIMol and Ranker together automate and accelerate early-stage drug discovery, saving valuable time and resources. ?? AI is shaping the future of pharmaceuticals! How do you see AI transforming drug discovery? Let’s discuss in the comments! ?? ?? Check out our website to learn more about Molecule GEN and how it can power your drug discovery pipeline! https://lnkd.in/ge2zTtAd #AIinPharma #AIDrugDiscovery #MoleculeGEN #ComputationalChemistry #MachineLearning

MoleculeAI February 2025 Newsletter ??Uniting Science & Technology against Cancer?? Cancer care is being transformed by the fusion of science and technology. In our latest newsletter, we spotlight groundbreaking AI developments—from creating personalized cancer vaccines to using AI for earlier detection. Innovations like the Cancer AI Alliance, MIT’s AI-powered Mirai model, and partnerships between global institutions are paving the way for faster, more precise treatments. ???Read more about how AI is fueling a new wave of hope and progress in cancer research. #AI #CancerResearch #HealthcareInnovation #MoleculeAI #WorldCancerDay

"MoleculeAI January 2025 Newsletter" ?? AI in Science: From Nobel Prizes to Life-Saving Breakthroughs ?? 2024 marked a historic moment—AI earned a Nobel Prize in Chemistry! John Jumper and Demis Hassabis revolutionized science with AlphaFold, transforming medicine, vaccine development, and beyond. As we step into 2025, AI continues to push boundaries. From Russia's personalized cancer vaccines to AI-driven solutions for untreatable diseases like gonorrhea, innovation is happening everywhere. Global collaborations and precision AI tools pave the way for faster, more effective vaccine development and cancer treatments. ?? Discover how AI is reshaping healthcare and combating emerging biological threats in our latest newsletter #AI #Innovation #VaccineDevelopment #HealthcareTransformation #MoleculeAI

"MoleculeAI January 2025 Newsletter" ?? AI in Science: From Nobel Prizes to Life-Saving Breakthroughs ?? 2024 marked a historic moment—AI earned a Nobel Prize in Chemistry! John Jumper and Demis Hassabis revolutionized science with AlphaFold, transforming medicine, vaccine development, and beyond. As we step into 2025, AI continues to push boundaries. From Russia's personalized cancer vaccines to AI-driven solutions for untreatable diseases like gonorrhea, innovation is happening everywhere. Global collaborations and precision AI tools pave the way for faster, more effective vaccine development and cancer treatments. ?? Discover how AI is reshaping healthcare and combating emerging biological threats in our latest newsletter #AI #Innovation #VaccineDevelopment #HealthcareTransformation #MoleculeAI

?? Celebrating Excellence in AI! ?? Congratulations to Mitesh Khapra and Dr. Anoop Kunchukuttan, on receiving the prestigious ?????????????? ?????????????? ???????????????? ???????????? for 2024! ?? https://lnkd.in/gdezRUCt Your remarkable contributions to the fields of Natural Language Processing, machine translation, data mining, and AI-driven solutions for engineering and biomedical challenges are truly inspiring. These breakthroughs are paving the way for advancements in AI, reshaping industries, and addressing some of the most critical challenges. Kudos to KnowDis AI for recognizing and celebrating talent that continues to push the boundaries of artificial intelligence in India and beyond. ?? Here’s to more innovation, collaboration, and impact! ?? #ArtificialIntelligence #MachineLearning #Innovation #NaturalLanguageProcessing #ResearchExcellence #KnowDisAI

?? Transforming Drug Discovery with AI: MoleculeAI is revolutionizing the biopharma industry with cutting-edge generative AI tools, accelerating drug development by over 80% while ensuring compliance and safety. From innovative molecule generation to strategic partnerships with academia and global pharmaceutical leaders, MoleculeAI is paving the way for next-generation therapies. ?? Read how Saurabh Singal, CEO & Founder of MoleculeAI, discusses their ambitious plans for 2025 and beyond! https://lnkd.in/gn5EecS9 #AI #DrugDiscovery #Biopharma #Innovation #GenerativeAI #MoleculeAI #NextGenTherapies #Pharma #HealthTech #PrecisionMedicine

???Revolutionizing Drug Discovery with AI Innovation!??? Molecule AI has been recognized for its?Emerging AI Powered Drug Discovery Platform?at the?BioSpectrum Asia Excellence Awards 2024! ?? Their groundbreaking use of artificial intelligence is accelerating the discovery of life-saving drugs, transforming the future of healthcare research. We are excited to highlight Molecule AI’s innovative approach in shaping the next generation of drug discovery! ???? Saurabh Singal Vishay Rawar Neeta Singal #BSAAwards2024 #AIinhealthcare #drugdiscovery #moleculeAI #innovationinpharma

Saurabh Singal, CEO & Founder of Molecule AI, shares insights on transforming early-stage drug discovery, fostering collaborations, and leading AI innovation in biopharma. #BioPharmaBoardRoomTrendline2025

"MoleculeAI December 2024 Newsletter ?? Can AI help slow down ageing? With insights from IIIT-Delhi, MIT, Harvard University, and others, this edition explores AI-powered breakthroughs in anti-ageing drug discovery and healthy longevity solutions. From predicting molecules to discovering senolytics, AI is paving the way for a healthier future as we address challenges posed by a rapidly growing ageing population. Read more about this exciting progress in our December newsletter! ?? #AIinHealthcare #HealthyAgeing #Innovation #DrugDiscovery"