December 1997 - chemweb - imperial.ac.uk

Molecule Editor in Java
by Denis M. Bayada 18 Feb '99

18 Feb '99

Dear all, I have just finished writing a molecule editor in JAVA. If anyone is interested, it is available at : http://www.chem.leeds.ac.uk/ICAMS/people/denis/moledit.html You may freely download the Java source code and modify it. Any comments are indeed welcome. Thank you Denis --------------------------------------------------------------------- Denis M. Bayada e-mail: denis(a)mi.leeds.ac.uk ICAMS voice: (44) (0)113 233 65 95 School of Chemistry fax: (44) (0)113 233 65 63 University of Leeds http://www.chem.leeds.ac.uk/ICAMS/people/denis Leeds LS2 9JT ENGLAND ... but as I proceeded in my labour, it became every day more horrible and irksome to me. Sometimes I could not prevail on myself to enter my laboratory for several days, and at other times I toiled day and night in order to complete my work. It was, indeed, a filthy process in which I was engaged. Frankenstein (Mary Shelley) --------------------------------------------------------------------- ----- chemweb: A list for Chemical Applications of the Internet. Archived as: http://www.ch.ic.ac.uk/hypermail/chemweb/ To unsubscribe, send to listserver(a)ic.ac.uk the following message; unsubscribe chemweb List coordinator, Henry Rzepa (rzepa(a)ic.ac.uk)

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Christmas interuptions to Chemweb list
by Rzepa, Henry 24 Dec '97

24 Dec '97

Dear all, Just to let you all know that over the Christmas break, the hypermail archive for this list will be suspended. It is a reality nowadays that lists are much like chemistry laboratories, ie they do have to be very closely supervised, must have safety cover, and that special arrangements have to be made for holidays etc. Very best wishes to all of you for Christmas and for 1998. Henry Rzepa. +44 171 594 5774 (Office) +44 594 5804 (Fax) chemweb: A list for Chemical Applications of the Internet. To post to list: mailto:chemweb@ic.ac.uk Archived as: http://www.lists.ic.ac.uk/hypermail/chemweb/ To (un)subscribe, mailto:majordomo@ic.ac.uk the following message; (un)subscribe chemweb List coordinator, Henry Rzepa (mailto:rzepa@ic.ac.uk)

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Job Postings - Software Developers
by Paul Weber 23 Dec '97

23 Dec '97

ChemWebbers - Tripos, Inc. is looking for software developers who are interested in working with us to build leading edge, web-based pharmaceutical information management systems. We are looking for experienced and motivated persons to work in either our US or UK locations as part of our growing software consulting services. A complete job description is found at http://www.tripos.com/jobs/softcons.html Examples of what we've been doing are found at http://www.tripos.com/fhome4.html Please send your resumes to tgreer(a)tripos.com (HTML or Word resumes preferred). Tripos is the leader in developing innovative web-based tools for the chemical and biological industries. We are experts in the use of Java, CORBA and related web technologies for supporting pharmaceutical applications. We provide an interesting and fulfilling environment in which to work. Thanks Paul Weber

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Rules for posting to this list: A Reminder
by Rzepa, Henry 18 Dec '97

18 Dec '97

Dear all, Can I remind everyone that this is currently an unmoderated list. This means that everyone who posts to this list should endeavour to follow some simple rules. 1. The prime subject of the posting should be interesting, informative and novel applications of the Internet to chemistry. 2. It should not involve overt publicity for a commercial service, whether Internet based or otherwise 3. If another list exists which may be better suited for the posting, then that list should be used. Cross-posting to lists is strongly discouraged. Receiving multiple postings only antagonises people. 4. This list should NOT be used for queries of the type "does anyone know what the properties of compound X are" or "can someone give me the email address of person Y". 5. The list should NOT be used for conspicuous advertising of a company or its products. If there is any doubt about posting, considerate people have often mailed me first to ask my opinion, and if the post is not appropriate, I will endeavour to suggest an alternative list. Inconsiderate people do not do this, and as a result I state here that I reserve the right to remove people without warning from the list who make such postings. The list IS unmoderated. Increasing abuse of lists by spammers and other inconsiderate users has resulted in many another list having to be shut down, since often the time involved in moderating the list is not available. My institute is in fact putting increasing pressure on me to moderate this list, lest some offensive or other inappropriate material is posted. Thus far we have been fairly lucky, but we cannot assume this will be foreever so. So please take care of the list. If only one or two people do not, then the list will cease. I think its valuable to have a list that is not in the possesion of commercial interests, but as we move into a new era, maybe this may not be sustainable in the future. On a more positive and happy note, can I wish you all the very best wishes for Christmas and the New Year (on more or less the 2nd birthday of this list). Dr Henry Rzepa, Dept. Chemistry, Imperial College, LONDON SW7 2AY; mailto:rzepa@ic.ac.uk; Tel (44) 171 594 5774; Fax: (44) 171 594 5804. URL: http://www.ch.ic.ac.uk/rzepa/ chemweb: A list for Chemical Applications of the Internet. To post to list: mailto:chemweb@ic.ac.uk Archived as: http://www.lists.ic.ac.uk/hypermail/chemweb/ To (un)subscribe, mailto:majordomo@ic.ac.uk the following message; (un)subscribe chemweb List coordinator, Henry Rzepa (mailto:rzepa@ic.ac.uk)

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Synt:em
by Andrew Lloyd 18 Dec '97

18 Dec '97

Drug discovery specialist Synt:em completes $4.4 million financing Venture capital firms provide finance for Synt:em's growth plans Nîmes, December 17, 1997--Synt:em announces today the completion of a new round of financing to support the next stage of company growth. The company now has the support of two international venture firms, Apax Partners and Banexi Ventures, both of which have significant experience in biotechnology and healthcare. New investments of approximately $3.4 million, bring the capital to something over $4.25 million. Synt:em has also obtained a more than $1 million innovation grant from French government agency, ANVAR, which will be reimbursed when the project is successfully completed.. The new funds will be used in particular for the development of Synt:em's proprietary Pep:Trans technology. Pep:Trans is based on new peptide-derived vectors able to cross membranes. This allows therapeutic molecules to be delivered to intracellular targets with greatly increased efficacy. Pep:Trans is expected to overcome a common drug discovery problem where molecules are found to be extremely effective in vitro but which fail in vivo. This is due in particular to low bioavailability (the length of time the molecule remains in human tissue) or inability to pass through biological membranes. Using Pep:Trans will both increase the effectiveness of drug delivery and allow the administration of smaller doses. Pep:Trans takes full advantage of Synt:em's "In Silico Screening", a technology platform based on chemical synthesis and molecular modelling that has been under development at Synt:em for more than two years. Current shareholders are now: Apax Partners, Banexi, investors from earlier rounds (Soridec, Sofimac, Sofilaro, Mistral Investissement), who also participated in the capital increase, private investors ("angels") and management. "Apax Partners and Banexi bring the company additional international experience in analysing the biotechnology market, offering an outside perspective on Synt:em's strategy and facilitating connections or partnerships with other companies in the business," said Michel Kaczorek, president and ceo of Synt:em. "In addition, they have approved a capital structure that retains management incentives by allowing the latter to conserve a significant part of the capital." "We are very pleased to support the development of one of the most innovative companies in drug discovery," said Dr Laurent Ganem, Partner at Apax Partners, and President of the Conseil de Surveillance of Syntem. "The current molecular modelling capabilities of Synt:em are quite impressive, and we are much excited about the intracellular drug delivery research program that is being carried out, for which we believe the products will have broad application." "Synt:em has built an outstanding drug discovery platform with an unprecedented combination of skills and which is already validated by several pharmaceutical contracts," said Sophie Pierrin-Lépinard, Banexi Ventures Partner. "We are very proud to share this exciting new step of the company. Synt:em fits perfectly with our current porfolio." About Apax... Apax Partners provides equity funding and corporate finance advice to entrepreneurial businesses internationally. The Group manages nearly $3 billion of private equity funds, over $400 million of which is managed in France, and invests across the spectrum of early stage, expansion capital, management buy-out and buy-in opportunities out of thirteen offices. Biotechnology and Health Care are privileged fields of investment for Apax Partners. Examples of investments completed in Europe and in the United States include: Effik, IDM, NicOx, PPL Therapeutics, Scotia, Creative Biomolecules. Cytyc. About Banexi... Banexi Ventures is the venture capital arm of Banexi, a fully owned subsidiary of BNP (Banque Nationale de Paris). Banexi Group has invested 525 million French francs ($88 million) in 180 venture capital deals over the last 14 years, in three main areas : Information technology, semiconductors and Life Sciences. Examples of investments based on technology platforms: Biovector Therapeutics (drug delivery), IDM (cell therapy), Neurotech (cell-based gene therapy). About Synt:em Synt:em specialises in the discovery of new therapeutic molecules using state-of-the-art tools in the field of structural biology, and molecular modelling and synthesis. Since it was founded in 1995, the company has focussed on two complementary technologies: 1. Research tools and services, particularly in peptide synthesis. 2. Contract research for the design and synthesis of new therapeutic molecules. Synt:em is already active in international markets, particularly in the USA. It is located close to Montpellier, giving it easy access to one of the world's leading centres of peptide expertise. Synt:em currently employs 16 people, including 12 doctors of science and engineers. The company can count on the know-how and experience of more than 80 researchers through a number of partnership agreements signed with leading laboratories in the fields of cellular and structural biology, modelling and pharmacology. Synt:em's revenues in its first accounting period to 31 December 1996 were 2.45 million francs (about $410,000). Forecast revenues for 1997 are 5 million francs ($830,000). The company continues actively to seek partnerships with industry to extend the applicability of its technology to other therapeutic areas. Brighton Business Centre 221 bd Raspail 95 Ditchling Road 75014 Paris Brighton BN1 4ST France England Tel: +44-1273 675100 Tel: +33-1 43 22 79 56 Fax: +44-1273 675400 Fax: +33-1 43 20 90 92 email: allo(a)ala.com OR ala-france(a)ala.com (For ALA Paris office only) OR ala(a)pavilion.co.uk (For ALA UK office only) INTERNATIONAL TECHNOLOGY MARKETS STRATEGY & COMMUNICATIONS chemweb: A list for Chemical Applications of the Internet. To post to list: mailto:chemweb@ic.ac.uk Archived as: http://www.lists.ic.ac.uk/hypermail/chemweb/ To (un)subscribe, mailto:majordomo@ic.ac.uk the following message; (un)subscribe chemweb List coordinator, Henry Rzepa (mailto:rzepa@ic.ac.uk)

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Changed dates MDL meeting 1998
by Dr. Wendy A. Warr 18 Dec '97

18 Dec '97

Correction to my earlier posting. The 1998 European MDL Software Users Group Meeting will NOT take place in October as originally planned. It is now scheduled for November 9 - 11, 1998. We hope that this will not cause problems. The Nimes meeting is unchanged - October 18-21. Apologies for duplicate postings Wendy -- Dr Wendy A Warr Wendy Warr & Associates, 6 Berwick Court Holmes Chapel, Cheshire CW4 7HZ, England Tel/fax +44 (0)1477 533837 wendy(a)warr.com http://www.warr.com chemweb: A list for Chemical Applications of the Internet. To post to list: mailto:chemweb@ic.ac.uk Archived as: http://www.lists.ic.ac.uk/hypermail/chemweb/ To (un)subscribe, mailto:majordomo@ic.ac.uk the following message; (un)subscribe chemweb List coordinator, Henry Rzepa (mailto:rzepa@ic.ac.uk)

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Oxford Molecular invests in HTS specialist Cambridge Drug Discovery
by Andrew Lloyd (laptop) 17 Dec '97

17 Dec '97

Please find attached a release which maybe of interest. 17th December, 1997 OXFORD MOLECULAR GROUP PLC Investment in Cambridge Drug Discovery Limited The Board of Oxford Molecular Group PLC ("Oxford Molecular") announces that it has entered into an agreement to invest up to a total of £5.0 million (UK pounds)in cash in Cambridge Drug Discovery Limited ("Cambridge Drug Discovery" or the "Company"). Cambridge Drug Discovery is a new service company which will specialise in providing advanced high-throughput screening ("HTS") services for customers, ranging from large pharmaceutical groups to small biotech companies. HTS is an automated process which allows large numbers of chemical compounds to be rapidly tested for potential therapeutic activity, a critical step in the discovery of new drugs. Through a close collaboration with Cambridge Drug Discovery, Oxford Molecular will provide a fully integrated drug design, synthesis and screening service for discovery research. Cambridge Drug Discovery was recently established by four senior pharmaceutical research scientists who are former employees of Pfizer and independent of Oxford Molecular. All have expertise in HTS covering a wide range of therapeutic areas. Using state-of-the-art HTS robotic technology combined with novel drug targets derived from academic collaborations, Cambridge Drug Discovery aims to establish a leading position in the market for outsourced HTS services. The Company will have the capacity to screen up to 100,000 compounds a day from the customers' own libraries of chemical compounds against either novel or non-proprietary targets. The Company will also design HTS assays for customers and provide a range of related HTS consultancy services. Following the investment, Cambridge Drug Discovery will work closely with members of the Oxford Molecular Group. The Company's services will be sold through Oxford Molecular's sales network in Europe, the US and the Far East, for which the Company will pay an allocation of overheads. Oxford Molecular will also make available to Cambridge Drug Discovery its advanced HTS and data management software packages, RS3 DiscoveryTM, RS3 Discovery HTSTM and CSAP, on standard commercial terms. Most importantly, day-to-day collaboration between Cambridge Drug Discovery, Oxford Molecular and Cambridge Combinatorial Limited, the Group's specialist combinatorial chemistry partner, will provide customers with an integrated drug discovery service encompassing design, synthesis and screening. Under the terms of the agreement, Oxford Molecular is subscribing £2.0 million in cash for 19.99 per cent. of the issued ordinary share capital of Cambridge Drug Discovery. The remaining 80.01 per cent. has been subscribed for by the founders of the Company. In addition, Oxford Molecular has committed to invest up to a further £2.0 million in cash by way of a secured loan and up to a further £1.0 million in cash by way of preference shares. The total investment of up to £5.0 million will be financed from the Group's existing cash resources. In the event of a trade sale or flotation of the Company, a number of the preference shares will convert into ordinary shares, bringing Oxford Molecular's total holding of Cambridge Drug Discovery's issued ordinary share capital to 30.00 per cent. The agreement also gives Oxford Molecular the right, but not the obligation, to acquire the remaining 80.01 per cent. of the issued ordinary share capital of Cambridge Drug Discovery in either three or four years. The valuation of the Company at such time will be based on the greater of three times the previous year's revenue or fifteen times the relevant year's net profit. Should the Board of Oxford Molecular decide to exercise the option, the consent of shareholders will be sought at that time, if required by the Listing Rules of the London Stock Exchange. Dr. Tony Marchington, Chief Executive Officer of Oxford Molecular, said today: "We are delighted to announce this important strategic investment in Cambridge Drug Discovery. We believe that it represents the next step in developing our position as one of the leading providers of drug discovery services worldwide. The combination of Oxford Molecular's software and drug design expertise, Cambridge Combinatorial's chemical synthesis skills and Cambridge Drug Discovery's advanced screening capabilities will provide customers with a highly cost effective method of accelerating the drug discovery process. The team at Cambridge Drug Discovery has substantial experience in these technologies, and we believe that our new association with the Company represents a winning combination." Press enquiries Oxford Molecular Group PLC, Oxford Tony Marchington +44-1865 784 600 Oxford Molecular Group, Inc., USA Suzanne Mattingly +1 408 879 6300 Baring Brothers International Limited Douglas Brown +44-171 767 1000 Andrew Lloyd & Associates Ltd Andrew Lloyd +44-1273 675100 chemweb: A list for Chemical Applications of the Internet. To post to list: mailto:chemweb@ic.ac.uk Archived as: http://www.lists.ic.ac.uk/hypermail/chemweb/ To (un)subscribe, mailto:majordomo@ic.ac.uk the following message; (un)subscribe chemweb List coordinator, Henry Rzepa (mailto:rzepa@ic.ac.uk)

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PM3 + AM1
by Daniel Chapman 09 Dec '97

09 Dec '97

Does anybody know of a good review comparing the parameterisation of PM3 and AM1 for second row elements? Thanks Daniel Chapman chemweb: A list for Chemical Applications of the Internet. To post to list: mailto:chemweb@ic.ac.uk Archived as: http://www.lists.ic.ac.uk/hypermail/chemweb/ To (un)subscribe, mailto:majordomo@ic.ac.uk the following message; (un)subscribe chemweb List coordinator, Henry Rzepa (mailto:rzepa@ic.ac.uk)

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Re: News for academic Beilstein users in UK and Scandinavia
by Julie Altmann 09 Dec '97

09 Dec '97

Henry Rzepa wrote: >I note also that Elsevier have announced they are acquiring Beilstein. Academics have already access to Beilstein from the MIDAS online service. For information see: http://midas.ac.uk/crossfire Julie Altmann -- Dr. J. A. Altmann Department of Chemistry King's College London Strand Tel. (0171) 873 2767 (UK) London WC2R 2LS Tel. +44 171 873 2767 (International) England Fax: (0171) 873 2810 chemweb: A list for Chemical Applications of the Internet. To post to list: mailto:chemweb@ic.ac.uk Archived as: http://www.lists.ic.ac.uk/hypermail/chemweb/ To (un)subscribe, mailto:majordomo@ic.ac.uk the following message; (un)subscribe chemweb List coordinator, Henry Rzepa (mailto:rzepa@ic.ac.uk)

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News for academic Beilstein users in UK and Scandinavia
by Yvonne Schickel 09 Dec '97

09 Dec '97

PRESS RELEASES (8th December, 1997) Beilstein Informationssysteme GmbH (http://www.beilstein.com) e-mail: sbriggs(a)beilstein.com CHEST (http://www.chest.ac.uk) e-mail: chest(a)chest.ac.uk MIDAS (http://midas.ac.uk) e-mail: info(a)midas.ac.uk Both CHEST and MIDAS are supported by JISC, the Joint Information Systems Committee of the UK Higher Education Funding Councils (http://www.jisc.ac.uk) For Immediate Release *************************************** JISC supports major upgrades to national UK service provided by MIDAS for Beilsteins CrossFire System Frankfurt / Bath / Manchester - JISC (the Joint Information Systems Committee of the UK Higher Education Funding Councils), CHEST and Beilstein Informationssysteme GmbH have agreed a package of major enhancements to the CrossFire System run by MIDAS. The new datasets will include the Abstracts addition, the new Excel client, AutoNom (Beilstein's IUPAC naming software), and, in the middle of 98, the EcoPharm Database. ************************************* Beilstein Information and CHEST UK agree national deals with Sweden and Denmark for the provision of CrossFire and associated datasets Frankfurt / Bath / Manchester - CHEST UK, MIDAS and Beilstein Informationssysteme GmbH have significantly widened the accessibility of the CrossFire datasets through MIDAS (Manchester Information Datasets and Associated Services) by providing access to universities in Sweden and Denmark. ************************************ For complete information, please consult http://www.beilstein.com chemweb: A list for Chemical Applications of the Internet. To post to list: mailto:chemweb@ic.ac.uk Archived as: http://www.lists.ic.ac.uk/hypermail/chemweb/ To (un)subscribe, mailto:majordomo@ic.ac.uk the following message; (un)subscribe chemweb List coordinator, Henry Rzepa (mailto:rzepa@ic.ac.uk)

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