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· publication by Schrödinger author
Computational Prodrug Design Methodology for Liposome Formulability Enhancement of Small-Molecule APIs
Martin Balouch, Kateřina Storchmannová, František Štěpánek, and Karel Berka
Materials Science
Disulfide Bond Engineering of an Endoglucanase from Penicillium verruculosum to Improve Its Thermostability
Anna Bashirova, Subrata Pramanik, Pavel Volkov, Aleksandra Rozhkova, Vitaly Nemashkalov, Ivan Zorov, Alexander Gusakov, Arkady Sinitsyn, Ulrich Schwaneberg, and Mehdi D. Davari
Biologics Drug Discovery
Antibacterial, Antioxidant, and in silico NADPH Oxidase Inhibition Studies of Essential Oils of Lavandula dentata against Foodborne Pathogens
"Youness El Abdali, Ghada Beniaich, Adil M. Mahraz, Abdelfattah El Moussaoui, Yousef A. Bin Jardan, Mohamed Akhazzane, Mohamed Chebaibi, Hiba-Allah Nafdi, Noureddine Eloutassi, Mohammed Bourhia, and Abdelhak Bouia"
Materials Science
Construction of Bio-conjugated nano-vesicles using non-ionic surfactants for targeted drug delivery: A computational supported experimental study
Alireza Poustforoosh, Sanaz Farmarz, Mohammad Hadi Nematollhi, Hassan Hashemipour, Abbas Pardakhty
Materials Science
Drug-Carrier Miscibility in Solid Dispersions of Glibenclamide and a Novel Approach to Enhance Its Solubility Using an Effervescent Agent
Muralidhar Pisay, K. Vijaya Bhaskar, Chetan Hasmukh Mehta, Usha Yogendra Nayak, Kunnatur Balasundara Koteshwara & Srinivas Mutalik
Materials Science
·Design and Synthesis of Novel Oxime Ester Photoinitiators Augmented by Automated Machine Learning
Won Jung Lee, H. Shaun Kwak, Deuk-rak Lee, Chunrim Oh, Eul Kgun Yum, Yuling An, Mathew D. Halls, and Chi-Wan Lee
Small Molecule Drug Discovery
·A novel method for in silico assessment of Methionine oxidation risk in monoclonal antibodies: Improvement over the 2-shell model
Davide Tavella, David R. Ouellette, Raffaella Garofalo, Kai Zhu, Jianwen Xu, Eliud O. Oloo, Christopher Negron, Peter M. Ihnat
Biologics Drug Discovery
Structural basis for strychnine activation of human bitter taste receptor TAS2R46
Weixiu Xu, Lijie Wu, Shenhui Liu, Xiao Liu, Xiaoling Cao, Cui Zhou, Jinyi Zhang, You Fu, Yu Guo, Yiran Wu, Qiwen Tan, Ling Wang, Junlin Liu, Longquan Jiang, Zhongbo Fan, Yuan Pei, Jingyi Yu, Jianjun Cheng, Suwen Zhao, Xiaojiang Hao, Zhi-Jie Liu, Tian Hua
Materials Science
·Machine Learning for the Design of Novel OLED Materials
Hadi Abroshan, Paul Winget, H. Shaun Kwak, Yuling An, Christopher T. Brown, and Mathew D. Halls
Materials Science
·Active Learning Accelerates Design and Optimization of Hole-Transporting Materials for Organic Electronics
Hadi Abroshan, H. Shaun Kwak, Yuling An, Christopher Brown, Anand Chandrasekaran, Paul Winget, and Mathew D. Halls
Materials Science
·A Descriptor Set for Quantitative Structure-Property Relationship Prediction in Biologics
Kannan Sankar, Kyle Trainor, Levi L. Blazer, Jarrett J. Adams, Sachdev S. Sidhu, Tyler Day, Elizabeth Meiering, Johannes K. X. Maier
Biologics Drug Discovery
·Accurate Prediction of Protein Thermodynamic Stability Changes upon Residue Mutation using Free Energy Perturbation
Guido Scarabelli, Eliud O. Oloo, Johannes K.X. Maier, Agustina Rodriguez-Granillo