Spaces:
Sleeping
Sleeping
Update README.md
Browse files
README.md
CHANGED
@@ -9,4 +9,17 @@ app_file: app.py
|
|
9 |
pinned: false
|
10 |
---
|
11 |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
12 |
Check out the configuration reference at https://huggingface.co/docs/hub/spaces-config-reference
|
|
|
9 |
pinned: false
|
10 |
---
|
11 |
|
12 |
+
Drug discovery efforts typically involve several years of research and development along with substantial financial investment to comb through tens of thousands,
|
13 |
+
if not millions, of potential new drug molecules. Along the path to being approved as a new drug, most potential new drugs are discarded for any number of reasons,
|
14 |
+
such as possible toxicity, poor bioavailability, lack of efficacy, etc. The goal of this project is to create a drug molecule classifier that quickly identifies
|
15 |
+
potential drug molecules as either “drug-like” or not “drug-like” to increase the speed and efficiency of drug discovery and development. Molecules that receive
|
16 |
+
the label “drug-like” can receive further resources and investigation while not wasting time and resources on molecules deemed not “drug-like”.
|
17 |
+
|
18 |
+
|
19 |
+
Barbara Zdrazil, Eloy Felix, Fiona Hunter, Emma J Manners, James Blackshaw, Sybilla Corbett, Marleen de Veij, Harris Ioannidis, David Mendez Lopez, Juan F Mosquera,
|
20 |
+
Maria Paula Magarinos, Nicolas Bosc, Ricardo Arcila, Tevfik Kizilören, Anna Gaulton, A Patrícia Bento, Melissa F Adasme, Peter Monecke, Gregory A Landrum, Andrew R Leach,
|
21 |
+
The ChEMBL Database in 2023: a drug discovery platform spanning multiple bioactivity data types and time periods, Nucleic Acids Research, Volume 52, Issue D1, 5 January 2024, Pages D1180–D1192, https://doi.org/10.1093/nar/gkad1004
|
22 |
+
|
23 |
+
RDKit was invaluable to this project as well.
|
24 |
+
|
25 |
Check out the configuration reference at https://huggingface.co/docs/hub/spaces-config-reference
|