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Best AI Drug Discovery Software in 2026

AI drug discovery software supports work involved in finding and evaluating drug candidates. This list is for people comparing tools on a budget, with free and paid pricing models represented.

  1. 1

    BioNeMo

    by NVIDIA
    Free plan APILinuxSelf-hosted+1
    7.6 Visit site
  2. 2

    Boltzmann Labs

    Free plan APIWeb
    7.3 Free plan Visit site
  3. 3

    Amazon Bio Discovery

    Free plan Web
    7.2 Free plan · paid from $180/mo Visit site
  4. 4

    DrugEx

    Free plan LinuxMacWindows
    6.2 Free plan Visit site
  5. 5

    TRION

    Free plan MacWebWindows
    6.1 Free plan Visit site
  6. 6

    DAIKON

    Free plan Web
    5.9 Free plan Visit site
  7. 7

    1910.ai Model Foundry

    Paid Web
    5.4 Pricing on request Visit site
  8. 8

    AlgoraeOS

    Paid
    5.2 Pricing on request Visit site
  9. 9

    Chemistry42

    by Insilico Medicine
    Paid Web
    5.2 Visit site
  10. 10

    Benevolent Platform

    Paid
    5.1 Pricing on request Visit site
  11. 11

    C4X Discovery Taxonomy3

    Paid
    5.1 Pricing on request Visit site
  12. 12

    CONVERGE

    Paid Web
    5.1 Pricing on request Visit site
  13. 13

    CONECTA

    Paid
    5.0 Pricing on request Visit site
  14. 14

    StarDrop

    Paid LinuxMacWeb+1
    4.6 From $10,000/yr · 30-day trial Visit site
  15. 15

    Denovo Sciences Proteus

    Paid Web
    4.4 Pricing on request Visit site
  16. 16

    Deep Genomics AI Workbench

    Paid
    4.3 Pricing on request Visit site
  17. 17

    Genesis GEMS

    Paid Web
    4.3 Pricing on request Visit site
  18. 18

    Iktos

    Paid Web
    4.3 Pricing on request Visit site
  19. 19

    MolSoft groupGen and LigandAIDE

    Paid LinuxMacWindows
    4.3 Pricing on request Visit site
  20. 20

    Standigm STELLA

    Paid Web
    4.3 From $2,500/mo · 14-day trial Visit site
  21. 21

    DeepCure

    Paid
    4.2 Pricing on request Visit site
  22. 22

    Healnet

    Paid
    4.1 Pricing on request Visit site
  23. 23

    Lilly TuneLab

    Paid Web
    4.1 Pricing on request Visit site
  24. 24

    Standigm ASK

    Paid Web
    4.1 Pricing on request Visit site
  25. 25

    Generate Platform

    by Generate:Biomedicines
    Paid
    4.0 Visit site

#1Places #1, #2, #3, #4, #5 on this list can be bought by the makers of the software on it. See the price

Compare what a free plan includes, whether a trial is offered, and the cost after free access ends. Check platform support, open-source licensing, code access, and any pricing listed as available on request.

Questions

Which AI drug discovery tools have a free plan?

Amazon Bio Discovery and Boltzmann Labs list free plans. DAIKON is listed as free.

What does Amazon Bio Discovery cost?

Amazon Bio Discovery lists a free plan and paid access from $180 per month.

Which platforms are supported?

Platforms represented in this category include web, macOS, Windows, and Linux. Check the individual product listing for its platform.

Do paid tools show prices online?

Some paid tools list pricing as available on request.

Is a free plan the same as open-source software?

No. Check the licence and source-code terms separately if code access or modification matters to you.

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