Re: QSAR - Re: Anonymous questions

Is there any updated definition on QSAR? Recent weeks saw many
e-mails sent to me entitled SARS something and I have to very quickly
check
e-mails. There is about 75% chance that QSAR confused with the
epidemic sickness.

Is there any large database for QSAR with one set of Structure data
and another set of A data. With this huge database constructed,
the Q...R will be much easier to define and to apply.

Have good day!

Shu-Kun

--
Dr. Shu-Kun Lin
Molecular Diversity Preservation International (MDPI)
Matthaeusstrasse 11, CH-4057 Basel, Switzerland
Tel. +41 79 322 3379, Fax +41 61 302 8918
e-mail: lin() mdpi.org
http://www.mdpi.org/lin
Orest Macina wrote:
> Dear All, I wholeheartedly agree with Dr. Wu.  Good science can be
> donewithout being affiliated with a "recognized" institution...recall
> Dalton,Cavendish, Darwin, etc....                 Orest Macina
> Ph.D.                Macina Informatics
>
>      ----- Original Message -----
>      From: Guosheng Wu
>      Sent: Wednesday, June 18, 2003 11:42 AM
>      To: kubinyi^^t-online.de; qsar_society-,-accelrys.com
>      Subject: QSAR - Re: Anonymous questions
>       NB: Unless you reset the To: line, your reply goes to the
>      entire list
>      ---
>
>      Dear colleagues,
>
>      I apologize that I sent out a message to this list without
>      any personal
>      identifier besides my real name.
>
>      Thanks to Dr. Kubinyi for explaining his concern to me in
>      details in
>      a personal email, and especially I am grateful that he gave
>      me one example
>      to answer that scientific question I asked.
>
>      That email was my first experience with this QSAR listserv,
>      because obviously
>      I am just a beginner in this field. My application to
>      joining this society
>      is still under process because the check I sent out for the
>      registration has not
>      been remitted yet.
>
>      From www.qsar.org, I saw there are members with personal
>      email addresses,
>      with no more personal information than names given on the
>      web. Then I thought
>      it would be OK for me to send an email to the list on
>      scientific topic.
>
>      Furthermore, I thought that was a good question. I think the
>      question
>      itself is more important than my personal identity, given
>      that no bugs
>      or annoying advertisement is attached. I guess there may be
>      some
>      computational chemists without any jobs at all for a short
>      perios
>      at this kind of economic environment, but hope the number is
>      very low.
>      I hope they do not have to disclose their home addresses in
>      order to
>      be able to communicate with other scientists in this list.
>
>      I am currently a postdoc working at Eli Lilly and Company,
>      on developing
>      methods in drug design. It is my temporary employment status
>      that made me
>      have thought it was more reasonable to use personal
>      information only.
>      However, I respect the opinion of Dr. Kubinyi, and hope this
>      email would not
>      bring any distress to this community.
>
>      Sincerely,
>
>      Guosheng Wu, Ph.D.
>      Eli Lilly and Company
>
>
>
>
>      --- Hugo Kubinyi <kubinyi__t-online.de> wrote:
>      > Dear friends and members of our Society,
>      >
>      > my proposal to all of you is not to react to questions
>      which
>      > are sent by people who just present their name and a
>      > personal e-mail address but not the name of their
>      > institution (see the e-mail below, which was sent to the
>      > list just recently).
>      >
>      > Best regards
>      >
>      > Hugo
>      >
>      >
>      > Prof. Dr. Hugo Kubinyi,   Donnersbergstrasse 9
>      > D-67256 Weisenheim am Sand,   Germany
>      > FAX  +49-6353-508233,   E-mail   kubinyi..t-online.de
>      > HomePage   http://home.t-online.de/home/kubinyi
>      >
>      >
>      > "Guosheng Wu" <wu_guosheng2002{=}yahoo.com> wrote:
>      > > ---
>      > >
>      > > Hello everyone,
>      > >
>      > > I wonder if anyone has done detailed analysis of force
>      field
>      > > on the performance of protein-ligand docking?
>      > >
>      > > It seems that the Class I force field (CHARMM,
>      AMBER,...) were
>      > > parameterized for protein and DNA systems, while the
>      Class II
>      > > force field(MM3, MMFF94, CFF95...)is best for small
>      organic
>      > > molecules.
>      > >
>      > > The issue comes when one is interested in protein-ligand
>      docking:
>      > > what kinds of potentials and parameters should be used
>      for
>      > > inter-molecular interactions(energies & forces)?
>      > >
>      > > Maybe most studies simply use the force field of Class
>      I, but
>      > > will that bring significant error to the docking
>      results?
>      > >
>      > > I heard there has been progress on more "generalized"
>      force field
>      > > which is supposed to fit both big and small molecules.
>      > >
>      > > I wonder if there has any systematical study on the
>      effect of force field
>      > > (class I, II, mixed, or "generalized") on the final
>      docking results.
>      > > Maybe this error can be smaller than errors from other
>      kinds of approximations,
>      > > such as limitation of sampling, so not a big deal?
>      > >
>      > > Hope to get some perspectives from the list, and thanks
>      a lot in advance.
>      > >
>      > > Sincerely,
>      > >
>      > > Guosheng Wu
>