Rainer E. Martin
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View article: Expediting hit-to-lead progression in drug discovery through reaction prediction and multi-dimensional optimization
Expediting hit-to-lead progression in drug discovery through reaction prediction and multi-dimensional optimization Open
The rapid and economical synthesis of novel bioactive compounds remains a hurdle in drug discovery efforts. This study demonstrates an integrated medicinal chemistry workflow that effectively diversifies hit and lead structures, enabling a…
View article: Active and geometric deep learning advances chemical reaction prediction in data-scarce drug discovery
Active and geometric deep learning advances chemical reaction prediction in data-scarce drug discovery Open
Late-stage functionalization (LSF) is a critical approach for optimizing complex molecules during the advanced stages of drug discovery. Although computational models offer a pivotal opportunity to enhance LSF by predicting reaction outcom…
View article: Expediting hit-to-lead progression in drug discovery through reaction prediction and multi-objective molecular optimization
Expediting hit-to-lead progression in drug discovery through reaction prediction and multi-objective molecular optimization Open
The rapid and economical synthesis of novel bioactive compounds remains a significant hurdle in drug discovery efforts. This study demonstrates an integrated medicinal chemistry workflow that effectively diversifies hit and lead structures…
View article: Expediting hit-to-lead progression in drug discovery through reaction prediction and multi-objective molecular optimization
Expediting hit-to-lead progression in drug discovery through reaction prediction and multi-objective molecular optimization Open
The rapid and economical synthesis of novel bioactive compounds remains a significant hurdle in drug discovery efforts. This study demonstrates an integrated medicinal chemistry workflow that effectively diversifies hit and lead structures…
View article: Accelerating compound synthesis in drug discovery: the role of digitalisation and automation
Accelerating compound synthesis in drug discovery: the role of digitalisation and automation Open
This opinion addresses how digitalisation and automation can reduce the synthesis bottleneck in the DMTA cycle. Current automated synthesis & planning, future data-rich integrated platforms, and the medicinal chemist's evolving role are re…
View article: Simple User‐Friendly Reaction Format
Simple User‐Friendly Reaction Format Open
Utilizing the growing wealth of chemical reaction data can boost synthesis planning and increase success rates. Yet, the effectiveness of machine learning tools for retrosynthesis planning and forward reaction prediction relies on accessib…
View article: Enhancing Drug Discovery and Development through the Integration of Medicinal Chemistry, Chemical Biology, and Academia-Industry Partnerships: Insights from Roche’s Endocannabinoid System Projects
Enhancing Drug Discovery and Development through the Integration of Medicinal Chemistry, Chemical Biology, and Academia-Industry Partnerships: Insights from Roche’s Endocannabinoid System Projects Open
The endocannabinoid system (ECS) is a critical regulatory network composed of endogenous cannabinoids (eCBs), their synthesizing and degrading enzymes, and associated receptors. It is integral to maintaining homeostasis and orchestrating k…
View article: RG7774 (Vicasinabin), an orally bioavailable cannabinoid receptor 2 (CB2R) agonist, decreases retinal vascular permeability, leukocyte adhesion, and ocular inflammation in animal models
RG7774 (Vicasinabin), an orally bioavailable cannabinoid receptor 2 (CB2R) agonist, decreases retinal vascular permeability, leukocyte adhesion, and ocular inflammation in animal models Open
Introduction Preclinical studies suggest that cannabinoid receptor type 2 (CB2R) activation has a therapeutic effect in animal models on chronic inflammation and vascular permeability, which are key pathological features of diabetic retino…
View article: Simple User-Friendly Reaction Format
Simple User-Friendly Reaction Format Open
Leveraging the increasing volume of chemical reaction data can enhance synthesis planning and improve suc- cess rates. However, machine learning applications for retrosynthesis planning and forward reaction prediction tools depend on havin…
View article: sp<sup>3</sup>‐Rich Heterocycle Synthesis on DNA: Application to DNA‐Encoded Library Production
sp<sup>3</sup>‐Rich Heterocycle Synthesis on DNA: Application to DNA‐Encoded Library Production Open
DNA encoded library (DEL) synthesis represents a convenient means to produce, annotate and store large collections of compounds in a small volume. While DELs are well suited for drug discovery campaigns, the chemistry used in their product…
View article: sp<sup>3</sup>‐Rich Heterocycle Synthesis on DNA: Application to DNA‐Encoded Library Production
sp<sup>3</sup>‐Rich Heterocycle Synthesis on DNA: Application to DNA‐Encoded Library Production Open
DNA encoded library (DEL) synthesis represents a convenient means to produce, annotate and store large collections of compounds in a small volume. While DELs are well suited for drug discovery campaigns, the chemistry used in their product…
View article: Geometric deep learning-guided Suzuki reaction conditions assessment for applications in medicinal chemistry
Geometric deep learning-guided Suzuki reaction conditions assessment for applications in medicinal chemistry Open
Machine learning-predicted screening plate.
View article: Identifying opportunities for late-stage C-H alkylation with high-throughput experimentation and in silico reaction screening
Identifying opportunities for late-stage C-H alkylation with high-throughput experimentation and in silico reaction screening Open
Enhancing the properties of advanced drug candidates is aided by the direct incorporation of specific chemical groups, avoiding the need to construct the entire compound from the ground up. Nevertheless, their chemical intricacy often pose…
View article: Simple User-Friendly Reaction Format
Simple User-Friendly Reaction Format Open
Leveraging the increasing volume of chemical reaction data can enhance synthesis planning and improve suc- cess rates. However, machine learning applications for retrosynthesis planning and forward reaction prediction tools depend on havin…
View article: Graph transformer neural network for chemical reactivity prediction
Graph transformer neural network for chemical reactivity prediction Open
Optimizing the properties of advanced drug candidates can be facilitated by directly introducing certain chemical groups without having to synthesize the molecules from scratch. However, their chemical complexity often renders reactivity p…
View article: Enabling late-stage drug diversification by high-throughput experimentation with geometric deep learning
Enabling late-stage drug diversification by high-throughput experimentation with geometric deep learning Open
Late-stage functionalization (LSF) is an economical approach to optimize the properties of drug candidates. However, the chemical complexity of drug molecules often makes late-stage diversification challenging. To address this problem, an …
View article: Enabling late-stage drug diversification by high-throughput experimentation with geometric deep learning
Enabling late-stage drug diversification by high-throughput experimentation with geometric deep learning Open
Late-stage functionalization (LSF) is an economical approach to optimize the properties of drug candidates. However, the chemical complexity of drug molecules often makes late-stage diversification challenging. To address this problem, an …
View article: Hematological Indices Related to Vitamin D Deficiency in Obese Children
Hematological Indices Related to Vitamin D Deficiency in Obese Children Open
Obese children have vitamin D deficiency. The hemoglobin level and the number of platelets are correlated with the serum level of 25(OH) vitamin D. Supplements with vitamin D may have pleiotropic effects, including those on bone marrow act…
View article: Antagonizing somatostatin receptor subtype 2 and 5 reduces blood glucose in a gut- and GLP-1R-dependent manner
Antagonizing somatostatin receptor subtype 2 and 5 reduces blood glucose in a gut- and GLP-1R-dependent manner Open
Somatostatin (SS) inhibits glucagon-like peptide-1 (GLP-1) secretion in a paracrine manner. We hypothesized that blocking somatostatin subtype receptor 2 (SSTR2) and 5 (SSTR5) would improve glycemia by enhancing GLP-1 secretion. In the per…
View article: CCDC 1836178: Experimental Crystal Structure Determination
CCDC 1836178: Experimental Crystal Structure Determination Open
An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available …
View article: CCDC 1922459: Experimental Crystal Structure Determination
CCDC 1922459: Experimental Crystal Structure Determination Open
An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available …
View article: Paracrine crosstalk between intestinal L- and D-cells controls secretion of glucagon-like peptide-1 in mice
Paracrine crosstalk between intestinal L- and D-cells controls secretion of glucagon-like peptide-1 in mice Open
DPP-4 inhibitors, used for treatment of type 2 diabetes, act by increasing the concentrations of intact glucagon-like peptide-1 (GLP-1), but at the same time, they inhibit secretion of GLP-1, perhaps by a negative feedback mechanism. We hy…
View article: <sup>18</sup>F-Branched-Chain Amino Acids: Structure–Activity Relationships and PET Imaging Potential
<sup>18</sup>F-Branched-Chain Amino Acids: Structure–Activity Relationships and PET Imaging Potential Open
The large, neutral L-type amino acid transporters (LAT1-LAT4) are sodium-independent transporters that are widely distributed throughout the body. LAT expression levels are increased in many types of cancer, and their expression increases …
View article: A carbohydrate-derived trifunctional scaffold for medicinal chemistry library synthesis
A carbohydrate-derived trifunctional scaffold for medicinal chemistry library synthesis Open
For the generation of compound libraries for drug discovery a central scaffold containing three exit vectors with defined chirality was devised starting from commercially available tri-O-acetyl-glucal. Surprisingly, the reaction of a 4-O-m…
View article: 2<i>H</i>-1,2,3-Triazole-Based Dipeptidyl Nitriles: Potent, Selective, and Trypanocidal Rhodesain Inhibitors by Structure-Based Design
2<i>H</i>-1,2,3-Triazole-Based Dipeptidyl Nitriles: Potent, Selective, and Trypanocidal Rhodesain Inhibitors by Structure-Based Design Open
Macrocyclic inhibitors of rhodesain (RD), a parasitic cysteine protease and drug target for the treatment of human African trypanosomiasis, have shown low metabolic stability at the macrocyclic ether bridge. A series of acyclic dipeptidyl …
View article: Direct heterobenzylic fluorination, difluorination and trifluoromethylthiolation with dibenzenesulfonamide derivatives
Direct heterobenzylic fluorination, difluorination and trifluoromethylthiolation with dibenzenesulfonamide derivatives Open
Transient sulfonylation of azaheterocycles by N-fluoro or N-trifluoromethylthio dibenzenesulfonimide enables heterobenzylic fluorination, difluorination and trifluoromethylthiolation.
View article: Prospective Evaluation of Free Energy Calculations for the Prioritization of Cathepsin L Inhibitors
Prospective Evaluation of Free Energy Calculations for the Prioritization of Cathepsin L Inhibitors Open
Improving the binding affinity of a chemical series by systematically probing one of its exit vectors is a medicinal chemistry activity that can benefit from molecular modeling input. Herein, we compare the effectiveness of four approaches…
View article: Intramolecular Inverse Electron-Demand [4 + 2] Cycloadditions of Ynamides with Pyrimidines: Scope and Density Functional Theory Insights
Intramolecular Inverse Electron-Demand [4 + 2] Cycloadditions of Ynamides with Pyrimidines: Scope and Density Functional Theory Insights Open
4-Aminopyridines are valuable scaffolds for the chemical industry in general, from life sciences to catalysis. We report herein a collection of structurally diverse polycyclic fused and spiro-4-aminopyridines that are prepared in only thre…