INDEPENDENTLY BUILT. SCIENCE DRIVEN.

Move science
forward.

Software and agents for real research. Connecting evidence, molecules, tools and people, so every question can lead somewhere new.

For biomedical researchers, medicinal chemists and R&D teams

X-Science scientific software & research agentsAI-generated concept art
01 — EXPLORE WHAT’S NEXTX-SCIENCE.AI
Open sourceResearcher focusedSelf-hostedTraceable evidence

THE SOFTWARE COLLECTION

Distinct tools. Shared curiosity.

From pharmaceutical intelligence to molecular design. From research agents to synthesis. Find a tool for the question in front of you.

5 products
Connected drug discovery03

X-DDE

Connect targets, structures, pockets and candidates. Explore small molecules, biologics, screening and DEL with guided tasks and 2D / 3D workspaces.

2D / 3DDrug discovery
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Retrosynthesis & synthesis04

X-Synth

A structure-first synthesis workbench. Explore target molecules, starting materials, reaction steps and procurement evidence in one research workflow.

RetrosynthesisASKCOS
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Patent structure & activity05

X-PatentSAR

Extract chemical structures and activities from patent PDFs into structure–activity tables, with source evidence, manual correction and follow-on property research.

Patent PDFSAR
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INSIDE THE WORKBENCH

See the structure. See the work.

X-DDE brings research inputs, scientific calculations and candidates into one workspace. Inspect the molecules in the table, one by one, in three dimensions.

Explore product X-DDE
Actual X-DDE v0.4.49 interface: structures and pockets from the public BRD4–JQ1 research example.View the full screenshot
Actual interface · X-DDE v0.4.49 · Public BRD4–JQ1 research example

A RESEARCH JOURNEY

Give the next question
a place to start.

Each product supports a different part of research. Use them independently, or review their outputs as material for the next stage.

Choose your starting point

Explore evidence

Start with literature, pharmaceutical intelligence or patent evidence. Keep the original sources close to the question.

Inspect structures

Inspect structures and organize a research task. Review molecular context before choosing a computational method.

Design candidates

Explore candidate generation and molecular design. Review the inputs, model requirements and outputs of each tool.

Research synthesis

Explore synthesis routes and starting materials. Assess route suggestions using chemical judgment and source evidence.

An illustrative research path. Cross-product handoffs require review of formats and methods.

BUILT BY A RESEARCHER

Built from the questions
that research brings.

VX
Victor XuDrug discovery scientist & AI tool builder

I’m Victor Xu, a drug discovery scientist and independent AI tool builder. My work spans medicinal chemistry, AIDD / CADD, PROTACs and molecular glues, alongside software that helps research move forward.

X-Science is the shared entry point to these products. Each has its own focus, source, license and documentation.

LET’S EXPLORE

Your next research question
starts here.

Explore the source. Read the documentation. Or connect about your research needs.

Connect & collaborate

A closer look

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