From owner-chemistry@ccl.net Mon Dec 20 10:13:00 2021 From: "Wendy Anne Warr wendy!A!warr.com" To: CCL Subject: CCL: AI 4 Proteins report on open access Message-Id: <-54541-211220101218-29658-jGbjy0dc6nQ7fnf+gCRD1A|,|server.ccl.net> X-Original-From: "Wendy Anne Warr" Date: Mon, 20 Dec 2021 10:12:16 -0500 Sent to CCL by: "Wendy Anne Warr" [wendy%a%warr.com] My latest AI3SD report, AI 4 Proteins: Protein Structure Prediction, is now on open access at https://eprints.soton.ac.uk/452733/. This is a report on a series of virtual meetings organized by the AI3SD Network (Artificial Intelligence and Augmented Intelligence for Automated Investigations for Scientific Discovery) and the Royal Society of Chemistry Chemical Information and Computer Applications Group (RSC-CICAG) on April 14, May 5, May 26, and June 16-17, 2021. My thanks to everyone who collaborated with me on this huge effort. Wendy Dr. Wendy A. Warr Wendy Warr & Associates 6 Berwick Court, Holmes Chapel Cheshire, CW4 7HZ, England Tel. +44 (0)1477 533837 wendy**warr.com http://orcid.org/0000-0002-7064-4739 https://www.warr.com Skype: wendyannewarr Twitter: **WendyAnneWarr From owner-chemistry@ccl.net Mon Dec 20 11:32:01 2021 From: "Gerard van Westen gerard/a\lacdr.leidenuniv.nl" To: CCL Subject: CCL: Call for Papers - 2022 ICCS Noordwijkerhout - June 12 to 16 Message-Id: <-54542-211220112607-28389-WrbFEJdcNKR4zhkWnAt2bw^-^server.ccl.net> X-Original-From: "Gerard van Westen" Date: Mon, 20 Dec 2021 11:26:05 -0500 Sent to CCL by: "Gerard van Westen" [gerard/a\lacdr.leidenuniv.nl] C A L L F O R P A P E R S 12th International Conference on Chemical Structures NH Leeuwenhorst Conference Hotel, Noordwijkerhout, The Netherlands 12-16 June 2022 Visit the conference website at https://www.iccs-nl.org for more information. The 12th International Conference on Chemical Structures (ICCS) will be organized in June 2022. Due to the COVID19 pandemic this conference was delayed by one year. Building on past successes of the conference series, the 2022 event will offer a strong scientific program covering all aspects of cheminformatics and molecular modeling. We encourage the submission of papers both on method and algorithm development as well as applications and case studies, especially those demonstrating the predictive power of methods by experimental validation. For this event the ICCS is seeking presentations of novel research and emerging technologies for the following plenary sessions: Cheminformatics Approaches o Molecular similarity and diversity o Mining of chemical literature and patents o Spectroscopy and structure elucidation o Reaction handling Structure-Activity and Structure-Property Prediction o Consensus and federated methods o Assessment of uncertainties in predictive modeling o Graphical methods for SAR analysis o Multi- and Many-objective optimization Structure-Based Approaches o Advances in molecular dynamics and free energy calculation o Structure-based and rational drug design o Modeling of protein-ligand and protein-protein recognition o Computer-assisted protein design/engineering Artificial Intelligence Approaches o Deep learning and sparse-data modelling o de novo generation o Representation learning o Synthetic accessibility and retrosynthesis approaches Analysis of Large Chemical Data Sets o Design, profiling, and comparison of compound collections o DNA Encoded Libraries (DEL) o Advances in (low-, mid- and high-level) data fusion techniques o Findable, Accessible, Interoperable, and Reusable (FAIR) data Dealing with Biological Complexity o Analysis and prediction of poly-pharmacology and selectivity o Advances in metabolomics o Nanoinformatics modelling o Natural product drug discovery We also welcome contributions in other aspects of the computer handling of chemical structure information, such as: automatic structure elucidation, combinatorial chemistry and diversity analysis, electronic publishing, MM or QM/MM simulations, modeling of ADME properties, material sciences, analysis and prediction of crystal structures, grid and cloud computing in cheminformatics. > From the submissions the program committee and the scientific advisory board will select about 30 papers for the plenary sessions. All submissions that cannot be included in the plenary sessions will be automatically considered for the poster sessions. Visit the conference website at https://www.iccs-nl.org for more information, including details on procedures for online abstract submission and conference registration. The deadline for the submission of abstracts is the 28th of February 2022. We hope to see you in Noordwijkerhout! On behalf of the organizing committee, Gerard van Westen