Innovative Solutions from Digital Ether Computing LLC

Welcome to the future of drug discovery. Digital Ether Computing’s D3OP is a next-generation platform that accelerates the development of groundbreaking therapeutics through a fusion of AI-driven insights, computational precision, and molecular innovation. Designed for biotech companies, pharmaceutical leaders, and research pioneers, D3OP transforms the traditional drug development pipeline— from discovery to clinical readiness—with unmatched speed and accuracy.

D3OP leverages state-of-the-art computational methodologies to design, refine, and optimize drug candidates before they enter the lab. Through the seamless integration of structure-based and ligand-based drug design, we fast-track the identification of high-potential compounds while enhancing molecular interactions.

·  Target Identification & Validation – Precisely pinpoint disease-relevant molecular targets.

·  Structural Analysis & Binding Site Detection – Identify critical molecular interaction points.

·  AI-Powered Virtual Screening – Analyze expansive chemical libraries to identify promising compounds.

·  Molecular Docking & Optimization – Predict ligand binding mechanisms, refine lead candidates, and optimize ADMET properties.

·  Preclinical & Clinical Readiness – Leverage computational insights to ensure seamless transition into preclinical trials.

·  AI-Driven Bioactivity Modeling – Utilize experimental data to enhance compound potency and selectivity.

·  Pharmacophore Mapping – Identify essential molecular characteristics linked to biological activity.

·  QSAR Predictive Modeling – Quantify structure-activity relationships for rapid candidate assessment.

·  Fragment-Based & Similarity Searching – Discover new drug leads through structural comparison and intelligent molecular assembly.

·  ADMET Optimization & Cheminformatics – Evaluate critical pharmacokinetic properties to de-risk early-stage candidates.

By uniting SBDD and LBDD, D3OP delivers a next-generation hybrid drug discovery approach, unlocking powerful new avenues for therapeutic innovation.

Harnessing machine learning, deep neural networks, and advanced simulations, we are advancing the frontiers of AI-driven drug design. Our proprietary models enhance molecular interactions, optimize lead compounds, and uncover new therapeutic targets with unrivaled efficiency.

·  AI-Powered Binding Site Prediction – Identify and map high-value protein binding hotspots with deep learning models.

·  Neural Network-Enhanced Molecular Dynamics – Use advanced simulations to study drug-target interactions in real time.

·  AI-Driven Drug Design – Leverage generative AI models to develop novel protein-protein interaction disruptors: small molecules, peptides, protein design, APTAMERS, ASOs, and other drug capabilities.

·  Precision-Optimized Drug Libraries – Curate scalable, AI-driven molecular libraries for high-affinity ligand discovery.

·  Ex. AI-Driven Molecular Glue Design – Leverage generative AI models to develop novel protein-protein interaction disruptors. Inquire on a preferred drug category and find out what we can do for you!

Traditional trial-and-error approaches are inefficient and costly. Our AI-driven virtual laboratory revolutionizes the drug development process by screening millions of compounds in silico, selecting only the most promising candidates for further research.

·  Advanced Molecular Docking & Simulation – Ensure the highest accuracy in predicting ligand-target interactions.

·  Quantum Mechanics-Enhanced Docking – Utilize quantum-level calculations to model molecular interactions with unprecedented precision.

·  Conformational Sampling & Cryo-EM Integration – Reveal critical structural transitions and binding states.

·  Protein studies, Protein Engineering, CarT designer proteins, other de novo protein solutions.

Through our proprietary deep learning models, we enhance drug properties for optimal absorption, distribution, metabolism, and safety. By refining pharmacokinetics, bioavailability, and toxicity profiles, we de-risk lead compounds and accelerate regulatory readiness.

Level 4: Optimizing Drug Candidates via Precision ADMET & Pharmacokinetics

A drug’s transition from preclinical development to human trials depends heavily on its pharmacokinetic profile and toxicity risk assessments. Our AI-driven ADMET optimization platform applies cutting-edge predictive modeling and computational refinement to optimize molecular properties for improved efficacy, safety, and regulatory approval.

Key ADMET Optimization Features:

✔ Solubility & Lipophilicity (LogP & LogS) Refinement – Enhancing drug bioavailability through optimal physicochemical properties.

✔ Caco-2 Permeability Assessment – Predicting intestinal absorption rates to improve oral drug delivery strategies.

✔ Metabolic Stability Screening – Evaluating microsomal stability to mitigate rapid metabolic degradation and extend therapeutic half-life.

✔ hERG & Ames Toxicity Analysis – Proactively identifying cardiotoxicity and mutagenicity risks before regulatory submission.

✔ Compliance with Lipinski’s Rule of Five – Ensuring that drug candidates meet the gold standard for oral bioavailability and pharmacokinetics.

✔ Comprehensive In Silico-to-In Vivo Validation – Implementing AI-powered modeling that integrates computational screening with real-world biological validation, accelerating clinical progression.

💡 Outcome: AI-driven ADMET refinement significantly reduces late-stage failures, streamlines regulatory approval, and enables a faster, cost-efficient transition to Phase 1 clinical trials.

De Novo Molecular Engineering for Clinical Advancement

Utilizing AI-powered molecular engineering, we optimize drug potency, specificity, and structural stability, ensuring that lead candidates are highly efficacious and clinically viable.

Core Capabilities of AI-Driven Molecular Engineering:

✔ Machine Learning-Guided EC50 & Binding Affinity Enhancement – AI-driven optimization of ligand-target interactions to ensure therapeutic efficacy and selectivity.

✔ De Novo Drug Synthesis & Structural Refinement – AI-generated molecular architectures are optimized for metabolic stability and enhanced clinical performance.

✔ Multi-Layered Computational Scoring – Incorporates pharmacophore modeling, molecular docking analytics, and cheminformatics to rank and prioritize the most promising drug candidates.

🔬 Outcome: An AI-optimized, clinically validated lead compound, engineered to reduce preclinical failure rates, lower R&D costs, and accelerate the path to human trials.

Rapid Compound Synthesis & R&D Acceleration

Once AI-driven molecular refinement is complete, our in-house chemical synthesis capabilities enable a seamless transition from computational modeling to real-world validation.

Expedited Drug Candidate Production:

✔ AI-Optimized Compound Libraries – Generation of preclinical drug assets tailored for optimal therapeutic properties.

✔ Biophysical & Biological Characterization – Validation through experimental assays ensuring molecular stability, target engagement, and efficacy.

✔ Advanced Protein-Ligand Interaction Studies – Applying peptide engineering, molecular dynamics simulations, and structure-based analyses to enhance drug-target engagement.

✔ Accelerated Custom Synthesis & Delivery – Tailor-made de novo compounds synthesized and delivered within 3-4 weeks.

⚡ Your AI-optimized drug candidate—delivered faster, with superior bioactivity, and ready for preclinical validation.

Tailored R&D Partnerships & Flexible Intellectual Property Models

We offer customizable engagement models that align with the needs of biotech, pharmaceutical companies, and research institutions.

Flexible IP & Licensing Options:

✔ Exclusive Fee-Based Licensing – Retain 100% IP ownership of your optimized compounds while leveraging our state-of-the-art AI and synthesis infrastructure (+10% premium).

✔ IP-Sharing & Discounted Development Model – Opt for a 10% service discount in exchange for 10% co-ownership of newly generated intellectual property.

💡 Your research, your innovation—our AI-powered expertise maximizes your therapeutic pipeline’s success.

·  AI-Powered Innovation – Reduce drug development timelines from years to months.

·  Unparalleled Molecular Precision – Identify breakthrough therapeutics with data-driven accuracy.

·  Accelerated R&D & Clinical Readiness – De-risk lead compounds and streamline FDA submission.

·  Flexible Licensing & IP Models – Choose the best engagement model for your organization.

The future of drug discovery is here. Are you ready to redefine therapeutics?

👉 Partner with Digital Ether Computing today.

Inquiries: inquiries-sales@digitalethercomputing.com | Tech Expert: techhead@digitalethercomputing.com | Schedule an appointment today !

* Request a brochure for the longer form of out capabilities