AI-Augmented · CRO Services

Discovery Chemistry Services

Accelerate your discovery programs with AI-augmented route design and Astinova's expert medicinal chemistry team — from hit identification and small-molecule NCE route design through optimized leads ready for development. The engine proposes; a PhD chemist verifies, scales and costs every route.

AI-driven drug design and SAR exploration panel with property prediction and analog matrix.
AI Design And SAR Cycles

Discovery Services Portfolio

Comprehensive medicinal chemistry and custom synthesis capabilities — grounded by a curated retrosynthesis engine (Neural MCTS on the USPTO corpus, an FDA drug-synthesis corpus and citable textbook retrieval) and verified by PhD chemists — to support your discovery-stage programs.

Medicinal Chemistry

Expert medicinal chemistry support for your hit-to-lead and lead optimization programs, including analog design, synthesis, and SAR interpretation.

  • Design and synthesis of analogs
  • Bioisostere exploration
  • SAR interpretation support
  • Property optimization (ADMET)

Hit-to-Lead Optimization

Rapid synthesis of focused libraries and analogs to define SARs, optimize potency, and identify lead candidates.

  • Focused library synthesis
  • Potency optimization
  • Selectivity profiling support
  • Metabolic stability improvements

SAR Optimization Campaigns

Systematic SAR exploration campaigns with rapid analog synthesis and comprehensive analytical characterization.

  • Systematic position-by-position SAR
  • Parallel synthesis capabilities
  • Multi-parameter optimization
  • Regular data review & design iteration

Custom Synthesis

Bespoke synthesis of challenging molecules, novel scaffolds, reference standards, and specialized intermediates.

  • Novel scaffold synthesis
  • Reference standards
  • Labeled compounds (stable isotopes)
  • Multi-mg to gram quantities

Scaffold Design

Design and synthesis of novel scaffolds with built-in vectors for efficient SAR exploration and property optimization.

  • Core scaffold identification
  • Ring system diversification
  • Conformational constraint design
  • IP space exploration

Fragment-Based Drug Design

Synthesis and elaboration of fragment hits, fragment-to-lead chemistry, and linker-based fragment merging strategies.

  • Fragment library synthesis
  • Fragment growing & merging
  • Biophysics-driven design support
  • Structure-guided elaboration

Discovery Capabilities Overview

Our discovery chemistry team is equipped to handle diverse synthetic challenges.

C Chemistry Capabilities

Multi-step synthesis (up to 20+ steps) Expert
Asymmetric synthesis Expert
Heterocyclic chemistry Expert
Cross-coupling chemistry (Pd, Cu, Ni) Expert
Protecting group strategies Expert
Functional group transformations Expert

A Analytical Capabilities

NMR (1H, 13C, 2D COSY/HSQC/HMBC) Routine
LC-MS / HRMS confirmation Routine
HPLC purity analysis (>95% standard) Routine
Chiral HPLC analysis & separation Routine
Preparative HPLC purification Routine
Optical rotation, IR spectroscopy Routine

How We Work With You

A collaborative, science-driven engagement model designed around your program needs.

1

Program Briefing

Share your target, chemistry challenge, timeline, and desired quantities. We sign an NDA on day one.

2

Proposal & Plan

We propose a synthesis strategy, timeline, milestones, and deliverables within 48 hours.

3

Active Synthesis

Weekly updates, real-time data sharing, and collaborative design iterations throughout the campaign.

4

Delivery & Report

Compounds delivered with full characterization data and a detailed synthesis report.

Ready to Start Your Discovery Campaign?

Share your chemistry challenge and we'll get back to you within 48 hours with a proposal.

Request a Proposal