Small Molecule Design
Generative design of novel small molecules optimized for a chosen biological target.
neoralabagent-driven small molecule design
Starting with antimicrobial resistance, we help discovery teams shorten the path from target insight to a defensible next candidate.
Drug discovery slows down long before the science runs out.
Discovery programs lose momentum when context is scattered across models, docking runs, assay notes, spreadsheets, and status meetings. We built neoralab to reduce that operational drag so teams can spend more time choosing the next experiment with confidence.
Billions
of value can be tied up before a program shows real signal.
Teams pay for every assay, synthesis round, screen, and coordination handoff.
Decades
can separate an idea from a therapy patients can actually receive.
Slow iteration compounds when scientific decisions depend on fragmented evidence.
High attrition
remains the default across discovery pipelines.
Weak prioritization means promising candidates can be buried under operational drag.
The bottleneck is rarely a single tool. It is the repeated translation between systems, people, and evidence. That is the layer our agentic workflows are designed to compress.
Antimicrobial resistance is our first high-urgency wedge.
Resistant infections already drive more than a million direct deaths a year worldwide, with several million more associated cases. In 2019 alone, antimicrobial resistance was linked to 1.27M direct deaths and associated with 4.95M deaths overall. We start where faster iteration can matter most: prioritizing candidates against pathogens that keep defeating conventional treatment paths.
Priority pathogen classes
MRSA (S. aureus)
A persistent hospital-acquired threat, especially when severe infections turn systemic.
Pseudomonas aeruginosa
A difficult ICU pathogen with resistance patterns that constrain standard treatment options.
Acinetobacter baumannii
A recurrent source of bloodstream and respiratory infections in vulnerable patients.
Discovery intelligence, built around your data
We build custom small molecule discovery pipelines for any therapeutic use case. Our AI agents and agentic workflows orchestrate specialized analyses end-to-end: molecular dynamics simulations, structure-based docking, lead optimization, and target-specific molecule generation.
AMR Discovery
Antibiotic candidate discovery against resistant pathogens, from target to lead.
Custom AI Workflows
Bespoke agentic pipelines for molecular dynamics, docking, and candidate optimization.
Tell Us Your Idea
Bring your target or dataset and we build the discovery workflow around it.
Projects Portfolio
Selected research programs and collaborations in antimicrobial resistance and small molecule drug discovery, where our platform supports the full path from target to candidate.
Antibiotics Discovery
In collaboration with academic researchers, we design AI-generated small molecules to tackle antibiotic resistance. Our platform integrates generative models, structure-based docking, and in-silico validation to accelerate early discovery and prioritize compounds with real translational potential.
Target-Oriented Small Molecule Design
We design small molecules starting from biological targets, combining generative AI with structure-aware evaluation to rapidly explore and refine candidate chemical space.
Research & News
Peer-reviewed publications and preprints from our researchers, advancing AI for drug discovery and biomedical data analysis.
LLMsFold: Integrating Large Language Models and Biophysical Simulations for De Novo Drug Design
Visual Exploratory Data Analysis for Copy Number Variation Studies in Biomedical Research
miRNAs Copy Number Variations Repertoire as Hallmark Indicator of Cancer Species Predisposition
VarCopy: a Visual Exploratory Data Analysis Platform for Copy Number Variation Studies
Why neoralab
More than an AI platform, NeoraLab is a “Smart-Pharma” powerhouse. By integrating a dedicated discovery ecosystem with custom-built AI, we deliver advanced, data-driven solutions that redefine the frontier of life sciences.
Who We Are
We are a team of scientists, engineers, and builders focused on applied AI for life science research.
Marco Ferrarini
CSO
Master Degree in Medical Biotecnology
Alfredo Boracchini
CFOCo-Founder
Engineer and Entrepreneur
Plantfoodomics Lab
University Cattolica
Research Group, Distas Department
Request access to the platform
neoralab is invite-based. Tell us about your target or dataset and we'll set up the right workspace — access requests are reviewed within 2 business days.