From owner-chemistry@ccl.net Fri Nov 4 21:23:00 2011 From: "Pieter Stouten Pieter.Stouten{:}glpg.com" To: CCL Subject: CCL: Software to predict thermodynamic solubility at a given pH Message-Id: <-45829-111104141638-31966-DhvkCYMZPYuc+pChcLNVDw++server.ccl.net> X-Original-From: "Pieter Stouten" Content-class: urn:content-classes:message Content-Type: multipart/alternative; boundary="----_=_NextPart_001_01CC9B1D.DFE44C87" Date: Fri, 4 Nov 2011 19:16:29 +0100 MIME-Version: 1.0 Sent to CCL by: "Pieter Stouten" [Pieter.Stouten!^!glpg.com] This is a multi-part message in MIME format. ------_=_NextPart_001_01CC9B1D.DFE44C87 Content-Type: text/plain; charset="us-ascii" Content-Transfer-Encoding: quoted-printable Hello colleagues, =20 I know ACDlabs has software to predict thermodynamic solubility at a given pH (NOT intrinsic solubility). Maybe ChemDBSoft and SPARC have that, too? I am trying to find study reports (preferably independent, peer-reviewed publications) on the quality of the ACDlabs' model and ideally a comparison with other tools.=20 =20 On our limited in-house dataset, ACDlabs works very well (pH3) and fairly decently (pH7.4), but I would like to know how it performs on a larger dataset.=20 =20 Thanks,=20 =20 Pieter =20 Pieter Stouten, PhD Sr. Research Fellow Hit Finding Galapagos NV Generaal De Wittelaan L11 A3 2800 Mechelen, Belgium Cell: +32-473-868 758 =20 --=0AThis e-mail and its attachment(s) (if any) may contain confidential and/or proprietary information and is intended for its addressee(s) only. Any unauthorized use of the information contained herein (including, but not limited to, alteration, reproduction, communication, distribution or any other form of dissemination) is strictly prohibited. If you are not the intended addressee, please notify the originator promptly and delete this e-mail and its attachment(s) (if any) subsequently. =0A=0ANeither Galapagos nor any of its affiliates shall be liable for direct, special, indirect or consequential damages arising from alteration of the contents of this message (by a third party) or as a result of a virus being passed on.=0A=0A ------_=_NextPart_001_01CC9B1D.DFE44C87 Content-Type: text/html; charset="us-ascii" Content-Transfer-Encoding: quoted-printable

Hello = colleagues,

I know ACDlabs has software = to predict thermodynamic solubility at a given pH (NOT intrinsic = solubility). Maybe ChemDBSoft and SPARC have that, too? I am trying to = find study reports (preferably independent, peer-reviewed publications) = on the quality of the ACDlabs' model and ideally a comparison with other = tools.

On our limited in-house = dataset, ACDlabs works very well (pH3) and fairly decently (pH7.4), but = I would like to know how it performs on a larger dataset. =

Thanks, =

Pieter

Pieter Stouten, = PhD

Sr. Research Fellow Hit = Finding

Galapagos = NV

Generaal De Wittelaan L11 = A3

2800 Mechelen, = Belgium

Cell: +32-473-868 = 758

This e-mail and its attachment(s) (if any) may contain confidential and/or proprietary information and is intended for its addressee(s) only. Any unauthorized use of the information contained herein (including, but not limited to, alteration, reproduction, communication, distribution or any other form of dissemination) is strictly prohibited. If you are not the intended addressee, please notify the originator promptly and delete this e-mail and its attachment(s) (if any) subsequently. =0A=0ANeither Galapagos nor any of its affiliates shall be liable for direct, special, indirect or consequential damages arising from alteration of the contents of this message (by a third party) or as a result of a virus being passed on.=0A=0A
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