CCL: software for docking waters?
- From: Simon Cross <simon(!)moldiscovery.com>
- Subject: CCL: software for docking waters?
- Date: Mon, 2 Jun 2014 09:10:52 +0200
Sent to CCL by: Simon Cross [simon%a%moldiscovery.com]
Hi Matt, you can take a look at our approach in FLAP for predicting water
networks and their use in docking (WaterFLAP and FLAPdock).
There are details on our website at moldiscovery [dot] com
My best,
Simon
Sent from my iPhone
On 30 May 2014, at 19:05, "Matt Challacombe
matt.challacombe#,#gmail.com" <owner-chemistry^-^ccl.net> wrote:
>
> Sent to CCL by: Matt Challacombe [matt.challacombe|gmail.com]
> Hi CCL,
>
> From the posts of Bin Sun & Prof. Case, I see there are great softwares
for molecular docking. I'm wondering about a related problem I haven't seen
much about, namely the docking of large water nets, eg. in active sites, binding
pockets etc. Beyond just "do MD" is there an exhaustive approach?
Maybe some experimental code?
>
> Cheers, Matt Challacombehttp://www.ccl.net/chemistry/sub_unsub.shtml>
>