Welcome to docking.org, software from the Shoichet and Irwin labs at UCSF!


BKS Lab

The Shoichet lab seeks to bring chemical reagents to biology, combining computation and experiment.

DOCK

DOCK addresses the problem of "docking" molecules to each other.

AWS

This product is part of the AWS Open Data Sponsorship Program and contains data sets that are publicly available for anyone to access and use.

Aggregator Advisor

Aggregator Advisor identifies molecules that are known-to aggregate or may aggregate in biochemical assays.

Amis

TA Mouse Imaging Server (AMIS), the home for mouse imaging data generated via the NIH Common fund Program for Illuminating the Druggable Genome (IDG).

Arthor Building Blocks

NextMove Software’s Arthor suite of tools aim to provide very fast substructure and similarity searching with comparatively minimal hardware infrastructure.

Arthor Chemistry Commons

NextMove Software’s Arthor suite of tools aim to provide very fast substructure and similarity searching with comparatively minimal hardware infrastructure.

Arthor Private

NextMove Software’s Arthor suite of tools aim to provide very fast substructure and similarity searching with comparatively minimal hardware infrastructure.

Arthor Public

NextMove Software’s Arthor suite of tools aim to provide very fast substructure and similarity searching with comparatively minimal hardware infrastructure.

Cartblanche 22

Cartblanche22, an interface to ZINC-22. ZINC-22 is a free database of commercially-available compounds for virtual screening.

Chemistry Commons

The Chemistry Commons connects synthetic organic chemists with biologists seeking new reagents for biology, each assisted by their medicinal and computational chemistry colleagues.

Excipients

The goal of the project is to curate and disseminate information about excipients, the assumed-inactive substances found in food and drugs.

Irwin Lab

We develop software tools and databases for ligand discovery and systems pharmacology.

LSD

Large Scale Docking (LSD) refers to screening of virtual compound libraries (ZINC15, ZINC22) using the DOCK3.7/3.8 software.

SEA

The Similarity ensemble approach relates proteins based on the set-wise chemical similarity among their ligands.

Smallworld Building Blocks

SmallWorld is a chemical database indexing technology that enables rapid 2D similarity queries based upon Graph Edit Distance (GED).

Smallworld Chemistry Commons

SmallWorld is a chemical database indexing technology that enables rapid 2D similarity queries based upon Graph Edit Distance (GED).

Smallworld Private

SmallWorld is a chemical database indexing technology that enables rapid 2D similarity queries based upon Graph Edit Distance (GED).

Smallworld Public

SmallWorld is a chemical database indexing technology that enables rapid 2D similarity queries based upon Graph Edit Distance (GED).

TLDR

A public access service for computational ligand discovery.

Wiki

the wiki of the Shoichet Lab and Irwin Lab at UCSF.

ZINC 15

A free database of commercially-available compounds for virtual screening.

ZINC 20

A free database of commercially-available compounds for virtual screening.