- Publication
- Oct 3, 2024
AutoDesigner – Core Design, a De Novo Design Algorithm for Chemical Scaffolds: Application to the Design and Synthesis of Novel Selective Wee1 Inhibitors
Bos P, et al. J. Chem. Inf. Model., 2024- Publication
- Sep 3, 2024
In silico enabled discovery of KAI-11101, a preclinical DLK inhibitor for the treatment of neurodegenerative disease and neuronal injury
Lagiakos H.R., et al. ChemRxiv, 2024, Preprint- Publication
- Apr 23, 2024
FEP augmentation as a means to solve data paucity problems for machine learning in chemical biology
Burger PB, et al. J. Chem. Inf. Model., 2024, 64(9), 3812–3825- Publication
- Aug 12, 2024
A robust crystal structure prediction method to support small molecule drug development with large scale validation and prospective studies
Zhou, et al. ChemRxiv, 2024, Preprint- Publication
- Aug 15, 2024
Coarse-grained simulation of mRNA-loaded lipid nanoparticle self-assembly
Grzetic, et al. Molecular Pharmaceutics, 2024, 21, 9, 4747–4753- Publication
- Mar 29, 2024
Calculating apparent pKa values of ionizable lipids in lipid nanoparticles
Hamilton, et al. Biological and Medicinal Chemistry, 2024, 2, Pre-print- Publication
- Feb 21, 2024
Structure-guided engineering of immunotherapies targeting TRBC1 and TRBC2 in T cell malignancies
Ferrari, et al. Nat Commun, 2024, 15, 1583- Publication
- Feb 19, 2024
Structure–activity relationship of a pyrrole based series of PfPKG inhibitors as anti-malarials
Gilleran JA, et al. Journal of Medicinal Chemistry, 2024, 67(5), 3467–3503- Publication
- Feb 1, 2024
Enabling Structure-Based Drug Discovery Utilizing Predicted Models
Miller, et al. Cell, 2024, 187(3), 521-525- Publication
- Oct 25, 2023
Accurate quantum chemical reaction energies for lithium-mediated electrolyte decomposition and evaluation of density functional approximations
Debnath, et al. J. Phys. Chem. A, 2023, 127(44), 9178–9184- Publication
- Apr 1, 2024
Exploiting high-energy hydration sites for the discovery of potent peptide aldehyde inhibitors of the SARS-CoV-2 main protease with cellular antiviral activity
Carney, et al. Bioorganic & Medicinal Chemistry, 2024- Publication
- Dec 1, 2023
Predictive modeling of concentration-dependent viscosity behavior of monoclonal antibody solutions using artificial neural networks
Schmitt, et al. MAbs, 2023, 15(1), 2169440Case Studies
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Computationally-Guided Drug Formulation Webinar Series
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Schrödinger is excited to be participating in the 2024 AIChE Annual Meeting taking place on October 27th – 31st in San Diego, California.
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- Sep 28, 2023
Design and Optimization of Novel Competitive, Non-peptidic, SARS-CoV-2 Mpro Inhibitors
Jacobs, et al. ACS Medicinal Chemistry Letters, 2023, 14(10)- Publication
- Jun 24, 2024
Study of key residues in MERS-CoV and SARS-CoV-2 main proteases for resistance against clinically applied inhibitors nirmatrelvir and ensitrelvir
Krismer L et al., Npj Viruses, 2024, 2(1), 23- Publication
- Aug 23, 2024
Novel druggable space in human KRAS G13D discovered using structural bioinformatics and a P-loop targeting monoclonal antibody
Jungholm O et al., Scientific Reports, 2024, 14(1), 19656Webinars
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- Nov 19, 2024
Schrödinger デジタル創薬セミナー: Into the Clinic ~計算化学がもたらす創薬プロセスの変貌~ 第14回
Advancements in machine learning enhanced in silico design: Impact on a pipeline of drug discovery programs
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- Sep 11th – Nov 6th, 2024
Computationally-Guided Drug Formulation Webinar Series
Join us this fall for Schrödinger’s Drug Formulation Webinar Series – five webinars in which we will explore how the latest computational modeling tools are impacting the various steps in the pharmaceutical formulation process.
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- Oct 23, 2024
Crystal structure prediction workflow for small molecule drug formulation
Early assessment of crystal polymorphism and thermodynamic solubility continues to be elusive for drug discovery and development despite its critical importance, especially for the ever-increasing fraction of poorly soluble drug candidates.
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Latest insights from Extrapolations blog
With FEP+, “The Experiment is the Limit.”
Over the past century, small molecule drugs have represented the dominant modality in drug research, enabling medical breakthroughs that have saved countless lives.
Tackling Drug Solubility: AbbVie and Schrödinger Collaborate to Advance Accurate Prediction Methods
The complexity and size of drug candidates has grown in recent years as scientists pursue novel targets once considered undruggable.
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Can AlphaFold Models be Used for Structure-Based Drug Design? A Perspective Two Years In
We recently sat down with Edward Miller, Senior Director of Protein Structure Modeling at Schrödinger, to discuss his experience using AlphaFold models for SBDD.
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