The Molport Drug-Like Compound Library contains 2,140,604 pre-filtered drug-like compounds selected from Molport’s 5.8M purchasable compound database. This curated library is designed to support computational chemistry, medicinal chemistry, and drug discovery workflows, saving researchers time by focusing only on compounds that comply with the Lipinski Rule of 5 (Ro5) and additional filters.

Problem

Public chemical databases often contain millions of compounds. While this diversity is valuable, it also creates challenges: virtual screenings against biological targets can become time-consuming and computationally heavy, as researchers must first filter out non-drug-like molecules. Without pre-processing, valuable time is lost before experiments can begin.

Solution

Molport has pre-filtered its 5.8M in-stock database into a drug-like focused collection of ~2.1M compounds. By applying physicochemical property filters and excluding problematic chemotypes, this dataset allows researchers to immediately begin screening and hit discovery against their targets.

Applied Filters

The following property criteria were used to select the drug-like subset:

Property	Lower Limit	Upper Limit
MW (without salts)	120	450
cLogP	-5	4.25
RotB	0	8
HBA	0	10
HBD	0	5
Fsp3	0.29	1
TPSA	–	140
nArR	–	3
PAINS (DW)	–	0
NASTY MOIETIES	–	0

Distribution of Chemical Properties

The following chart shows the distribution of key calculated physicochemical properties across the 2.1M drug-like compounds, including MW, cLogP, HBA, HBD, TPSA, Fsp3, RotB, and nArR.

Purchasing Compounds

All compounds in the Molport Drug-Like Compound Library are available for purchase. You can obtain quotes and order compounds either:

Directly via the Molport website
By contacting our sales team at [email protected]

Licensing

Licensed under CC BY-NC 4.0 — you may use this dataset for internal, non-commercial purposes with attribution to Molport.
Commercial resale, redistribution, or inclusion in commercial offerings is prohibited.

Downloads last month: 8