| AbbVie |
AIDEAS |
√ |
√ |
AIDEAS (AbbVie’s
Integrated Design Explorer and Analytics Solution) is a one-stop shop
for all cheminformatics tools such as phys-chem property calculation,
ADME ML calculations, library enumeration, docking, R-group/MMP analysis,
patent data extraction, clustering, etc. |
https://www.bio-itworldexpo.com/software (Oral presentation) |
| |
| Vertex |
ASAP |
|
√ |
ASAP (Affinity, Selectivity,
Activity, Properties and PK) is built using OpenEye toolkits and ChemAxon,
for searching and exploring chemical and biological data |
https://chemaxon.com/presentation/asap-emphasizing-multidimensional-drug-discovery |
| MedChem2 |
√ |
|
a modeling and design tool
that integrates a number of cheminformatics tools such as molecular
superposition, protein–ligand docking, property calculation,
library design etc. |
https://link.springer.com/article/10.1007/s10822-016-9994-0 (ref 1a) |
| |
| Pfizer |
PCAT |
√ |
|
a tool for clustering, organizing,
and visualizing molecules with their associated properties and biological
activities |
https://pubs.acs.org/doi/pdf/10.1021/ci9002443?src=recsys (ref 66) |
| PGVL |
|
|
virtual library design-based
platform |
https://pubmed.ncbi.nlm.nih.gov/23020747/ (ref 67) |
| CCT |
|
|
? |
https://link.springer.com/article/10.1007/s10822-016-9997-x (ref 68) |
| |
| GlaxoSmithKline |
BRADSHAW |
√ |
|
BRADSHAW (Biological Response
Analysis and Design System using an Heterogenous, Automated Workflow)
is GSK’s experimental automated design environment |
https://link.springer.com/article/10.1007/s10822-019-00234-8 |
| |
| Novartis |
FOCUS |
√ |
|
platform to produce, visualize,
and share information on various aspects of a drug discovery project,
such as cheminformatics, data analysis, structural information, and
design; built on MolSofts ICM |
https://pubs.acs.org/doi/abs/10.1021/ci500598e (ref 69) |
