日期:
2020 年 — 2026 年
2020
2021
2022
2023
2024
2025
2026
影响因子:

An Accurate and Efficient Reaction Path Search with Iteratively Trained Neural Network Potential: Answering the Passerini Mechanism Controversy

基于迭代训练神经网络势的精确高效反应路径搜索:解答帕塞里尼机制之争

Staub, Ruben; Harabuchi, Yu; Seraphim, Carine; Varnek, Alexandre; Maeda, Satoshi

Interpretable and Scalable Similarity Metrics for DNA-Encoded Library Design Using Generative Topographic Mapping

基于生成式地形图的DNA编码文库设计中可解释且可扩展的相似性度量

Plyer, Louis; Orlov, Alexey A; Akhmetshin, Tagir N; Yeghyan, Erik; Bonachera, Fanny; Horvath, Dragos; Varnek, Alexandre

"Node" facilitated thermostable mechanophores for rapid self-strengthening in double network materials

“节点”促进了热稳定机械力敏基团在双网络材料中的快速自增强。

Jiang, Julong; Wang, Zhi Jian; Staub, Ruben; Harabuchi, Yu; Varnek, Alexandre; Gong, Jian Ping; Maeda, Satoshi

Predicting reaction conditions: a data-driven perspective

预测反应条件:数据驱动的视角

Ball, Matthew; Horvath, Dragos; Kogej, Thierry; Kabeshov, Mikhail; Varnek, Alexandre

Higher education in chemoinformatics: achievements and challenges

化学信息学高等教育:成就与挑战

Varnek, Alexandre; Marcou, Gilles; Horvath, Dragos

Asymmetric Total Synthesis of (-)-Glycybridin B, a Pharmacophore Screened Candidate for Tubulin Binding

(-)-Glycybridin B 的不对称全合成,一种筛选出的微管蛋白结合药效团候选物

Maiocchi, Alice; Shevelev, Maxim; Boiarska, Zlata; Estévez-Gallego, Juan; Bonato, Francesca; Orlando, Paolo; Chinosi, Alessandra; Marcone, Emanuele; Citarella, Andrea; Horvath, Dragos; Steinmetz, Michel O; Prota, Andrea E; Varnek, Alexandre; Fasano, Valerio; Passarella, Daniele

From High Dimensions to Human Insight: Exploring Dimensionality Reduction for Chemical Space Visualization

从高维空间到人类洞察:探索用于化学空间可视化的降维方法

Orlov, Alexey A; Akhmetshin, Tagir N; Horvath, Dragos; Marcou, Gilles; Varnek, Alexandre

CoLiNN: A Tool for Fast Chemical Space Visualization of Combinatorial Libraries Without Enumeration

CoLiNN:一种无需枚举即可快速可视化组合库化学空间的工具

Pikalyova, Regina; Akhmetshin, Tagir; Horvath, Dragos; Varnek, Alexandre

Spherical GTM: A New Proposition for Visualization of Chemical Data

球形 GTM:一种用于化学数据可视化的新方法

Asgarkhanova, Farah; Gilles, Marcou; Volkov, Mikhail; Muzard, Murielle; Plantier-Royon, Richard; Rémond, Caroline; Horvath, Dragos; Varnek, Alexandre

A community effort in SARS-CoV-2 drug discovery

社区在SARS-CoV-2药物研发方面的努力

Schimunek, Johannes; Seidl, Philipp; Elez, Katarina; Hempel, Tim; Le, Tuan; Noé, Frank; Olsson, Simon; Raich, Lluís; Winter, Robin; Gokcan, Hatice; Gusev, Filipp; Gutkin, Evgeny M; Isayev, Olexandr; Kurnikova, Maria G; Narangoda, Chamali H; Zubatyuk, Roman; Bosko, Ivan P; Furs, Konstantin V; Karpenko, Anna D; Kornoushenko, Yury V; Shuldau, Mikita; Yushkevich, Artsemi; Benabderrahmane, Mohammed B; Bousquet-Melou, Patrick; Bureau, Ronan; Charton, Beatrice; Cirou, Bertrand C; Gil, Gérard; Allen, William J; Sirimulla, Suman; Watowich, Stanley; Antonopoulos, Nick; Epitropakis, Nikolaos; Krasoulis, Agamemnon; Itsikalis, Vassilis; Theodorakis, Stavros; Kozlovskii, Igor; Maliutin, Anton; Medvedev, Alexander; Popov, Petr; Zaretckii, Mark; Eghbal-Zadeh, Hamid; Halmich, Christina; Hochreiter, Sepp; Mayr, Andreas; Ruch, Peter; Widrich, Michael; Berenger, Francois; Kumar, Ashutosh; Yamanishi, Yoshihiro; Zhang, Kam Y J; Bengio, Emmanuel; Bengio, Yoshua; Jain, Moksh J; Korablyov, Maksym; Liu, Cheng-Hao; Marcou, Gilles; Glaab, Enrico; Barnsley, Kelly; Iyengar, Suhasini M; Ondrechen, Mary Jo; Haupt, V Joachim; Kaiser, Florian; Schroeder, Michael; Pugliese, Luisa; Albani, Simone; Athanasiou, Christina; Beccari, Andrea; Carloni, Paolo; D'Arrigo, Giulia; Gianquinto, Eleonora; Goßen, Jonas; Hanke, Anton; Joseph, Benjamin P; Kokh, Daria B; Kovachka, Sandra; Manelfi, Candida; Mukherjee, Goutam; Muñiz-Chicharro, Abraham; Musiani, Francesco; Nunes-Alves, Ariane; Paiardi, Giulia; Rossetti, Giulia; Sadiq, S Kashif; Spyrakis, Francesca; Talarico, Carmine; Tsengenes, Alexandros; Wade, Rebecca C; Copeland, Conner; Gaiser, Jeremiah; Olson, Daniel R; Roy, Amitava; Venkatraman, Vishwesh; Wheeler, Travis J; Arthanari, Haribabu; Blaschitz, Klara; Cespugli, Marco; Durmaz, Vedat; Fackeldey, Konstantin; Fischer, Patrick D; Gorgulla, Christoph; Gruber, Christian; Gruber, Karl; Hetmann, Michael; Kinney, Jamie E; Padmanabha Das, Krishna M; Pandita, Shreya; Singh, Amit; Steinkellner, Georg; Tesseyre, Guilhem; Wagner, Gerhard; Wang, Zi-Fu; Yust, Ryan J; Druzhilovskiy, Dmitry S; Filimonov, Dmitry A; Pogodin, Pavel V; Poroikov, Vladimir; Rudik, Anastassia V; Stolbov, Leonid A; Veselovsky, Alexander V; De Rosa, Maria; De Simone, Giada; Gulotta, Maria R; Lombino, Jessica; Mekni, Nedra; Perricone, Ugo; Casini, Arturo; Embree, Amanda; Gordon, D Benjamin; Lei, David; Pratt, Katelin; Voigt, Christopher A; Chen, Kuang-Yu; Jacob, Yves; Krischuns, Tim; Lafaye, Pierre; Zettor, Agnès; Rodríguez, M Luis; White, Kris M; Fearon, Daren; Von Delft, Frank; Walsh, Martin A; Horvath, Dragos; Brooks, Charles L 3rd; Falsafi, Babak; Ford, Bryan; García-Sastre, Adolfo; Yup Lee, Sang; Naffakh, Nadia; Varnek, Alexandre; Klambauer, Günter; Hermans, Thomas M