TandemViz v2.5.0 Release Overview (April 14, 2024)

TandemFEP - 4 - TandemNetMap

Create a new edge: 
CBFE
CBFE
 Click on two nodes to connect them with an edge.

TandemFEP - cbfe_only_40_lambda_gpu4_amber_home

TandemFEP - cbfe_only_40_lambda_gpu4_amber_home - TandemPose

TandemFEP - cbfe_only_40_lambda_gpu4_amber_home - TandemNetMap

Create a new edge: 
CBFE
 Click on two nodes to connect them with an edge.

Apr 4 Fred-Home-TandemGen

"Core hopping enumeration" evaluates the distance and angle between substituents on an input scaffold and identifies alternative cores of roughly similar size that maintain similar R-groups orientations. The reference library of unsubstituted cores is curated from a large database of commercially available compounds. While the cores themselves have been exemplified and the enumerated compounds are chemically reasonable, the enumeration process does not account for the synthesizability of the attachment points.

Home-TandemGen

Molecular Weight
Fields
Empty Subset 
EXPORT

Apr 4 Fred-Results-TandemGen

2.8
2.9
3
3.1
3.2
3.3
3.4
3.5
3.6
3.7
3.8
3.9
4
4.1
4.2
4.3
4.4
4.5
4.6
0
10
20
30
40
SA Score
Count
—

2.8
2.9
3
3.1
3.2
3.3
3.4
3.5
380
390
400
410
420

O=C(Nc1ccccc1N1CC[NH2+]CC1)c1cc(-c2ccc3c(c2)OCO3)ccn1